Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation

Ricardo Gobato; Marcia Regina Risso Gobato; Alireza Heidari; Abhijit Mitra

doi:doi:10.11648/j.rst.20190503.12

| Peer-Reviewed

Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation

Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra

Published in Radiation Science and Technology (Volume 5, Issue 3)

Received: 27 September 2019 Accepted: 11 October 2019 Published: 25 October 2019

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnCO3) shows complete solid solution with siderite (FeCO3), and it may contain substantial amounts of Zn, Mg, Co, and Ca. There is no precedent in the literature on the treatment of tumor tissues by eliminating these affected tissues, using rhodocrosite crystals in tissue absorption and eliminating cancerous tissues by synchrotron radiation. The studies that are found are the research papers of this team. Through an unrestricted Hartree-Fock (UHF) computational simulation, Compact effective potentials (CEP), the infrared spectrum of the protonated rhodochrosite crystal, CH₁₉Mn₆O₈, and the load distribution by the unit molecule by two widely used methods, Atomic Polar Tensor (APT) and Mulliken, were studied. The rhodochrosite crystal unit cell of structure CMn₆O₈, where the load distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ = 2.922 e δ = 2.650 u. a., respectively, being δ_APT > δ_Mulliken. The maximum absorbance peaks in the CEP-4G, CEP-31G and CEP-121G basis set are present at the frequencies 2172.23 cm-1, with a normalized intensity of 0.65; 2231.4 cm^-1 and 0.454; and 2177.24 cm^-1 and 1.0, respectively. An in-depth study is necessary to verify the absorption by the tumoral and non-tumoral tissues of rhodochrosite, before and after irradiating of synchrotron radiation using Small–Angle X–Ray Scattering (SAXS), Ultra–Small Angle X–Ray Scattering (USAXS), Fluctuation X–Ray Scattering (FXS), Wide–Angle X–Ray Scattering (WAXS), Grazing–Incidence Small–Angle X–Ray Scattering (GISAXS), Grazing–Incidence Wide–Angle X–Ray Scattering (GIWAXS), Small–Angle Neutron Scattering (SANS), Grazing–Incidence Small–Angle Neutron Scattering (GISANS), X–Ray Diffraction (XRD), Powder X–Ray Diffraction (PXRD), Wide–Angle X–Ray Diffraction (WAXD), Grazing– Incidence X–Ray Diffraction (GIXD) and Energy–Dispersive X–Ray Diffraction (EDXRD). Later studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal. Studying the sites of rhodocrosite action may lead to a better understanding of its absorption by healthy and/or tumor tissues, thus leading to a better application of synchrotron radiation to the tumors to eliminate them.

Published in	Radiation Science and Technology (Volume 5, Issue 3)
DOI	10.11648/j.rst.20190503.12
Page(s)	27-36
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Rhodochrosite, Quartz Crystal, Hartree-Fock Methods, APT, Mulliken, Effective Core Potential, Synchrotron Radiation, Cancer, Tumoral Tissues

References

[1]	F. James Holler, Douglas A. Skoog and Stanley R. Crouch. Principles of Instrumental Analysis (6th ed.). Cengage Learning. 200, p. 9. ISBN 978-0-495-01201-6.
[2]	Fox Electronics. Quartz Crystal Theory of Operation and Design Notes. Oscillator Theory of Operation and Design Notes. 2008. Available in: April 16, 2019. URL: https://web.archive.org/web/20110725032851/http://www.foxonline.com/techdata.htm.
[3]	R. E. Newnham. Properties of materials. Anisotropy, Simmetry, Structure. Oxford University Press, New York, 2005.
[4]	C. D. Gribble and A. J. Hall. A Practical Introduction to Optical Mineralogy. 1985.
[5]	Creative Commons. (CC-BY 4.0). Wikipedia, The Free Encyclopedia, May 2019. URL: https://creativecommons.org/licenses/by/4.0/.
[6]	Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari. Rhodochrosite as Crystal Oscillator. Am J Biomed Sci & Res. 2019 – 3 (2). AJBSR. MS. ID. 000659. DOI: 10.34297/AJBSR.2019.03.000659.
[7]	Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari. Calculation by UFF method of frequencies and vibrational temperatures of the unit cell of the rhodochrosite crystal International Journal of Advanced Chemistry, 7 (2) (2019) 77-81. doi: 10.14419/ijac.v7i1.29176.
[8]	Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari. Rhodochrosite as Crystal Oscillator. June 17, 2019. URL: https://www.researchgate.net/publication/333817526_Rhodochrosite_as_Crystal_Oscillator?enrichId=rgreq-26dd55b5b6e53fd29f8cf00042058725-XXX&enrichSource=Y292ZXJQYWdlOzMzMzgxNzUyNjtBUzo3NzA3NDE0MTkxMjY3ODRAMTU2MDc3MDQ4MjgwOA%3D%3D&el=1_x_2&_esc=publicationCoverPdf.
[9]	Valery Borisovich Morozov, Ricardo Gobato, Victoria Alexandrovna Kuzmicheva, "Gravitational field of a point source corrected for the energy of the gravitational field" ResearchGate. November 2018, DOI: 10.13140/RG.2.2.20581.24806, https://www.researchgate.net/publication/329179475.
[10]	Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari. Rhodochrosite as Crystal Oscillator. viXra.org, Condensed Matter, viXra: 1908. 0295. http://vixra.org/abs/1908.0295.
[11]	Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. Rhodochrosite Optical Indicatrix. Peer Res Nest. 2019 – 1 (3). PNEST. 19.08.020.
[12]	Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. Rhodochrosite Optical Indicatrix. viXra.org > Condensed Matter > viXra: 1908. 0455. URL: http://vixra.org/abs/1908.0455. Available in: Aug 22, 2019.
[13]	China Science Communication. Baidu, 2019. URL: https://baike.baidu.com/pic/%E8%8F%B1%E9%94%B0%E7%9F%BF/689440/0/ea85a945fe4fae32cefca358?fr=lemma&ct=single#aid=20301545&pic=148f28d3ccde9a143bf3cf58. Avaliable in: March 21, 2019.
[14]	I. N. Levine. Quantum Chemistry. Pearson Education (Singapore) Pte. Ltd., Indian Branch, 482 F. I. E. Patparganj, Delhi 110 092, India, 5th ed. edition, 2003.
[15]	A. Szabo and N. S. Ostlund. Modern Quantum Chemistry. Dover Publications, New York, 1989.
[16]	M. S. Gordon et al. General atomic and molecular electronic structure system (GAMESS). J. Comput. Chem., 14: 1347–1363, 1993.
[17]	K. Ohno, K. Esfarjani and Y. Kawazoe. Computational Material Science. Springer-Verlag, Berlin, 1999.
[18]	K. Wolfram and M. C. Hothausen. Introduction to DFT for Chemists. John Wiley & Sons, Inc. New York, 2nd ed. edition, 2001.
[19]	P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., (136): B864–B871, 1964.
[20]	W. Kohn and L. J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., (140): A1133, 1965.
[21]	R. S. Mulliken, J. Chem. Phys. 1955 23, 1833-1840.
[22]	I. G. Csizmadia, Theory and Practice of MO Calculations on Organic Molecules, Elsevier, Amsterdam, 1976.
[23]	Ferreira, M. M. C. J. Phys. Chem. 1990, 94, 3220-3223.
[24]	Biarge, J. F.; Herranz, J.; Morcillo, J. An. R. Soc. Esp. Fis. Quim. Ser. A 1961, A57, 81.
[25]	Person, W. B.: Newton, J. H. J. Chem. Phys. 1974, 61. 1040.
[26]	King, W. T.; Mast, G. B. J. Phys. Chem. 1976, 80, 2521.
[27]	King, W. T. Vibrational Intensities in Infrared and Ramon Spectra: Person, W. B., Zerbi, G. Eds.; Elsevier: Amsterdam, 1982; Chapter 6.
[28]	Person, W. B.; Zilles, B.; Rogers, J. D.; Maia, R. G. A. J. Mol. Struct. 1982, 80, 297.
[29]	Zilles. B. A. Ph. D. Dissertation, University of Florida, 1980.
[30]	Zilles, B. A.; Person, W. 8. J. Chem. Phys. 1983, 79, 65.
[31]	Creative Commons, (CC BY 4.0), https://creativecommons.org/licenses/by/4.0/. “List of Intel Core i3 microprocessors”, https://en.wikipedia.org/wiki/List_of_Intel_Core_i3_microprocessors, Available in: August 30, 2018.
[32]	Creative Commons, (CC BY 4.0), “Ivy Bridge”, https://pt.wikipedia.org/wiki/Ivy_Bridge, Access in: August 31, 2018.
[33]	Creative Commons, (CC BY 4.0), “Ubuntu (operating system)”, https://en.wikipedia.org/wiki/Ubuntu_(operating_system), Available in: August 31, 2018.
[34]	M. S. Gordon and M. W. Schmidt. Advances in electronic structure theory: GAMESS a decade later. Theory and Applications of Computational Chemistry: the first forty years. Elsevier. C. E. Dykstra, G. Frenking, K. S. Kim and G. E. Scuseria (editors), pages 1167–1189, 2005. Amsterdam.
[35]	R. Gobato, A. Gobato, D. F. G. Fedrigo, “Inorganic arrangement crystal beryllium, lithium, selenium and silicon”. In XIX Semana da Física. Simpósio Comemorativo dos 40 anos do Curso de Física da Universidade Estadual de Londrina, Brazil, 2014. Universidade Estadual de Londrina (UEL).
[36]	R. Gobato, “Benzocaína, um estudo computacional”, Master’s thesis, Universidade Estadual de Londrina (UEL), 2008.
[37]	R. Gobato, “Study of the molecular geometry of Caramboxin toxin found in star flower (Averrhoa carambola L.)”. Parana J. Sci. Edu, 3 (1): 1–9, January 2017.
[38]	R. Gobato, A. Gobato, D. F. G. Fedrigo, “Molecular electrostatic potential of the main monoterpenoids compounds found in oil Lemon Tahiti - (Citrus Latifolia Var Tahiti)”. Parana J. Sci. Edu., 1 (1): 1–10, November 2015.
[39]	R. Gobato, D. F. G. Fedrigo, A. Gobato, “Allocryptopine, Berberine, Chelerythrine, Copsitine, Dihydrosanguinarine, Protopine and Sanguinarine. Molecular geometry of the main alkaloids found in the seeds of Argemone Mexicana Linn”. Parana J. Sci. Edu., 1 (2): 7–16, December 2015.
[40]	R. Gobato, A. Heidari, “Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods”, International Journal of Atmospheric and Oceanic Sciences. Vol. 2, No. 1, 2018, pp. 1-9. doi: 10.11648/j.ijaos.20180201.11.
[41]	R. Gobato, D. F. G. Fedrigo, A. Gobato, “Molecular geometry of alkaloids present in seeds of mexican prickly poppy”. Cornell University Library. Quantitative Biology, Jul 15, 2015. arXiv: 1507. 05042.
[42]	R. Gobato, A. Gobato, D. F. G. Fedrigo, “Study of the molecular electrostatic potential of D-Pinitol an active hypoglycemic principle found in Spring flower Three Marys (Bougainvillea species) in the Mm+ method”. Parana J. Sci. Educ., 2 (4): 1–9, May 2016.
[43]	R. Gobato, D. F. G. Fedrigo, A. Gobato, “Avro: key component of Lockheed X-35”, Parana J. Sci. Educ., 1 (2): 1–6, December 2015.
[44]	R. Gobato, D. F. G. Fedrigo, A. Gobato, “LOT-G3: Plasma Lamp, Ozonator and CW Transmitter”, Ciencia e Natura, 38 (1), 2016.
[45]	R. Gobato, “Matter and energy in a non-relativistic approach amongst the mustard seed and the faith. A metaphysical conclusion”. Parana J. Sci. Educ., 2 (3): 1–14, March 2016.
[46]	R. Gobato, A. Gobato, D. F. G. Fedrigo, “Harnessing the energy of ocean surface waves by Pelamis System”, Parana J. Sci. Educ., 2 (2): 1–15, February 2016.
[47]	R. Gobato, A. Gobato, D. F. G. Fedrigo, “Mathematics for input space probes in the atmosphere of Gliese 581d”, Parana J. Sci. Educ., 2 (5): 6–13, July 2016.
[48]	R. Gobato, A. Gobato, D. F. G. Fedrigo, “Study of tornadoes that have reached the state of Parana”. Parana J. Sci. Educ., 2 (1): 1–27, 2016.
[49]	R. Gobato, M. Simões F. “Alternative Method of RGB Channel Spectroscopy Using a CCD Reader”, Ciencia e Natura, 39 (2), 2017.
[50]	R. Gobato, A. Heidari, “Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi”, Science Journal of Analytical Chemistry, 5 (5): 76–85, September 2017.
[51]	M. R. R. Gobato, R. Gobato, A. Heidari, “Planting of Jaboticaba Trees for Landscape Repair of Degraded Area”, Landscape Architecture and Regional Planning, 3 (1): 1–9, March 18, 2018.
[52]	R. Gobato, “The Liotropic Indicatrix”, 2012, 114 p. Thesis (Doctorate in Pysics). Universidade Estadual de Londrina, Londrina, 2012.
[53]	V. A Kuzmicheva, V. B. Morozov, R. Gobato, “Semi-Classical Solution to a Schwarzschild Problem Almost Entirely Congruent to the New Law of Gravity”, Journal of Physics & Astronomy, 2019; 7(1): 170.
[54]	R. Gobato, “O universo dos cristais líquidos”, Cadernos PDE, Secretaria de Estado da Educação do Paraná., Vol. 2, Pages 1–15, 2009. ISBN 978-85-8015-053-7. www.diaadiaeducacao.pr.gov.br›2009_uel_fisica_md_ricardo_gobato.
[55]	R. Gobato, A. Heidari, “Molecular Mechanics and Quantum Chemical Study on Sites of Action of Sanguinarine Using Vibrational Spectroscopy Based on Molecular Mechanics and Quantum Chemical Calculations”, Malaysian Journal of Chemistry, Vol. 20 (1), 1–23, 2018.
[56]	A. Heidari, R. Gobato. “A Novel Approach to Reduce Toxicities and to Improve Bioavailabilities of DNA/RNA of Human Cancer Cells–Containing Cocaine (Coke), Lysergide (Lysergic Acid Diethyl Amide or LSD), Δ9–Tetrahydrocannabinol (THC) [(–)–trans–Δ9–Tetrahydrocannabinol], Theobromine (Xantheose), Caffeine, Aspartame (APM) (NutraSweet) and Zidovudine (ZDV) [Azidothymidine (AZT)] as Anti–Cancer Nano Drugs by Coassembly of Dual Anti–Cancer Nano Drugs to Inhibit DNA/RNA of Human Cancer Cells Drug Resistance”, Parana Journal of Science and Education, v. 4, n. 6, pp. 1–17, 2018.
[57]	A. Heidari, R. Gobato, “Ultraviolet Photoelectron Spectroscopy (UPS) and Ultraviolet–Visible (UV–Vis) Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, Parana Journal of Science and Education, v. 4, n. 6, pp. 18–33, 2018.
[58]	R. Gobato, A. Heidari, “Using the Quantum Chemistry for Genesis of a Nano Biomembrane with a Combination of the Elements Be, Li, Se, Si, C and H”, J Nanomed Res., 7 (4): 241-252, 2018.
[59]	S. K. Agarwal, S. Roy, P. Pramanick, P. Mitra, R. Gobato, A. Mitra, “Marsilea quadrifolia: A floral species with unique medicinal properties”, Parana J. Sci. Educ., v. 4, n. 5, (15–20), July 1, 2018.
[60]	A. Mitra, S. Zaman, R. Gobato. “Indian Sundarban Mangroves: A potential Carbon Scrubbing System”. Parana J. Sci. Educ., v. 4, n. 4, (7–29), June 17, 2018.
[61]	O. Yarman, R. Gobato, T. Yarman, M. Arik. “A new Physical constant from the ratio of the reciprocal of the “Rydberg constant” to the Planck length”. Parana J. Sci. Educ., v. 4, n. 3, (42–51), April 27, 2018.
[62]	R. Gobato, M. Simões F., “Alternative Method of Spectroscopy of Alkali Metal RGB”, Modern Chemistry. Vol. 5, No. 4, 2017, pp. 70–74. https://doi:10.11648/j.mc.20170504.13.
[63]	D. F. G. Fedrigo, R. Gobato, A. Gobato, “Avrocar: a real flying saucer”, Cornell University Library. 24 Jul 2015. arXiv: 1507.06916v1 [physics.pop–ph].
[64]	M, Simões F., A. J. Palangana, R. Gobato, O. R. Santos, "Micellar shape anisotropy and optical indicatrix in reentrant isotropic—nematic phase transitions", The Journal of Chemical Physics, 137, 204905 (2012); https://doi.org/10.1063/1.4767530.
[65]	A. Heidari, R. Gobato, “Putrescine, Cadaverine, Spermine and Spermidine–Enhanced Precatalyst Preparation Stabilization and Initiation (EPPSI) Nano Molecules”, Parana Journal of Science and Education (PJSE)–v. 4, n. 5, (1–14) July 1, 2018.
[66]	R. Gobato, A. Heidari, A. Mitra, “The Creation of C13H20BeLi2SeSi. The Proposal of a Bio–Inorganic Molecule, Using Ab Initio Methods for the Genesis of a Nano Membrane”, Arc Org Inorg Chem Sci 3 (4). AOICS. MS. ID. 000167, 2018.
[67]	R. Gobato, A. Heidari, A. Mitra, “Using the Quantum Chemistry for Genesis of a Nano Biomembrane with a Combination of the Elements Be, Li, Se, Si, C and H”, ResearchGate, See discussions, stats, and author profiles for this publication at: https://www.researchgate.net/publication/326201181, 2018.
[68]	A. Heidari, R. Gobato, “First–Time Simulation of Deoxyuridine Monophosphate (dUMP) (Deoxyuridylic Acid or Deoxyuridylate) and Vomitoxin (Deoxynivalenol (DON)) ((3α,7α)–3,7,15–Trihydroxy–12,13–Epoxytrichothec–9–En–8–One)–Enhanced Precatalyst Preparation Stabilization and Initiation (EPPSI) Nano Molecules Incorporation into the Nano Polymeric Matrix (NPM) by Immersion of the Nano Polymeric Modified Electrode (NPME) as Molecular Enzymes and Drug Targets for Human Cancer Cells, Tissues and Tumors Treatment under Synchrotron and Synchrocyclotron Radiations”, Parana Journal of Science and Education, Vol. 4, No. 6, pp. 46–67, 2018.
[69]	R. Gobato, M. R. R. Gobato, A. Heidari, A. Mitra, “Spectroscopy and Dipole Moment of the Molecule C13H20BeLi2SeSi via Quantum Chemistry Using Ab Initio, Hartree–Fock Method in the Base Set CC–pVTZ and 6–311G**(3df, 3pd)”, American Journal of Quantum Chemistry and Molecular Spectroscopy, Vol. 2, No. 1, pp. 9–17, 2018.
[70]	R. Gobato, M. R. R. Gobato, A. Heidari, “Raman Spectroscopy Study of the Nano Molecule C13H20BeLi2SeSi Using ab initio and Hartree–Fock Methods in the Basis Set CC–pVTZ and 6–311G** (3df, 3pd)”, International Journal of Advanced Engineering and Science, Volume 7, Number 1, Pages 14–35, 2019.
[71]	A. Heidari, R. Gobato, “Evaluating the Effect of Anti–Cancer Nano Drugs Dosage and Reduced Leukemia and Polycythemia Vera Levels on Trend of the Human Blood and Bone Marrow Cancers under Synchrotron Radiation”, Trends in Res, Volume 2 (1): 1–8, 2019.
[72]	A. Heidari, R. Gobato, “Assessing the Variety of Synchrotron, Synchrocyclotron and LASER Radiations and Their Roles and Applications in Human Cancer Cells, Tissues and Tumors Diagnosis and Treatment”, Trends in Res, Volume 2 (1): 1–8, 2019.
[73]	A. Heidari, R. Gobato, “Pros and Cons Controversy on Malignant Human Cancer Cells, Tissues and Tumors Transformation Process to Benign Human Cancer Cells, Tissues and Tumors”, Trends in Res, Volume 2 (1): 1–8, 2019.
[74]	A. Heidari, R. Gobato, “Three–Dimensional (3D) Simulations of Human Cancer Cells, Tissues and Tumors for Using in Human Cancer Cells, Tissues and Tumors Diagnosis and Treatment as a Powerful Tool in Human Cancer Cells, Tissues and Tumors Research and Anti–Cancer Nano Drugs Sensitivity and Delivery Area Discovery and Evaluation”, Trends in Res, Volume 2 (1): 1–8, 2019.
[75]	A. Heidari, R. Gobato, “Investigation of Energy Production by Synchrotron, Synchrocyclotron and LASER Radiations in Human Cancer Cells, Tissues and Tumors and Evaluation of Their Effective on Human Cancer Cells, Tissues and Tumors Treatment Trend”, Trends in Res, Volume 2 (1): 1–8, 2019.
[76]	A. Heidari, R. Gobato, “High–Resolution Mapping of DNA/RNA Hypermethylation and Hypomethylation Process in Human Cancer Cells, Tissues and Tumors under Synchrotron Radiation”, Trends in Res, Volume 2 (2): 1–9, 2019.
[77]	R. Gobato, M. R. R. Gobato, A. Heidari, “Storm Vortex in the Center of Paraná State on June 6, 2017: A Case Study”, Sumerianz Journal of Scientific Research, Vol. 2, No. 2, Pages 24–31, 2019.
[78]	R. Gobato, M. R. R. Gobato, A. Heidari, “Attenuated Total Reflection–Fourier Transform Infrared (ATR–FTIR) Spectroscopy Study of the Nano Molecule C13H20BeLi2SeSi Using ab initio and Hartree–Fock Methods in the Basis Set RHF/CC– pVTZ and RHF/6–311G** (3df, 3pd): An Experimental Challenge to Chemists”, Chemistry Reports, Vol. 2, No. 1, Pages 1–26, 2019.
[79]	R. Gobato, M. R. R. Gobato, A. Heidari, A. Mitra, “New Nano–Molecule Kurumi–C13H 20BeLi2SeSi/C13H19BeLi2SeSi, and Raman Spectroscopy Using ab initio, Hartree–Fock Method in the Base Set CC–pVTZ and 6–311G** (3df, 3pd)”, J Anal Pharm Res. 8 (1): 1-6, 2019.
[80]	R. Gobato, M. R. R. Gobato, A. Heidari, “Evidence of Tornado Storm Hit the Counties of Rio Branco do Ivaí and Rosario de Ivaí, Southern Brazil”, Sci Lett 7 (1), 9 Pages, 2019.
[81]	Moharana Choudhury, Pardis Fazli, Prosenjit Pramanick, Ricardo Gobato, Sufia Zaman, Abhijit Mitra, “Sensitivity of the Indian Sundarban mangrove ecosystem to local level climate change”, Parana Journal of Science and Education. Vol. 5, No. 3, 2019, pp. 24-28.
[82]	Arpita Saha, Ricardo Gobato, Sufia Zaman, Abhijit Mitra, “Biomass Study of Mangroves in Indian Sundarbans: A Case Study from Satjelia Island”, Parana Journal of Science and Education. Vol. 5, No. 2, 2019, pp. 1-5.
[83]	Nabonita Pal, Arpan Mitra, Ricardo Gobato, Sufia Zaman, Abhijit Mitra, “Natural Oxygen Counters in Indian Sundarbans, the Mangrove Dominated World Heritage Site”, Parana Journal of Science and Education. Vol. 5, No. 2, 2019, pp. 6-13.
[84]	Ricardo Gobato, Victoria Alexandrovna Kuzmicheva, Valery Borisovich Morozov, ―Einstein's hypothesis is confirmed by the example of the Schwarzschild problem”, Parana Journal of Science and Education, Vol. 5, No. 1, 2019, pp. 1-6.
[85]	Sufia Zaman, Ricardo Gobato, Prosenjit Pramanick, Pavel Biswas, Uddalok Chatterjee, Shampa Mitra, Abhijit Mitra, “Water quality of the River Ganga in and around the city of Kolkata during and after Goddess Durga immersion”, Parana Journal of Science and Education, Vol. 4, No. 9, 2018, pp. 1-7.
[86]	Ozan Yarman, Metin Arik, Ricardo Gobato, Tolga Yarman, Clarification of “Overall Relativistic Energy” According to Yarman’s Approach.”, Parana Journal of Science and Education., v. 4, n. 8, 2018, pp. 1-10.
[87]	Sufia Zaman, Utpal Pal, Ricardo Gobato, Alekssander Gobato, Abhijit Mitra, “The Changing Trends of Climate in Context to Indian Sundarbans”, Parana Journal of Science and Education, Vol. 4, No. 7, 2018, pp. 24-28.
[88]	Suresh Kumar Agarwal, Sitangshu Roy, Prosenjit Pramanick, Prosenjit Mitra, Ricardo Gobato and Abhijit Mitra. Parana Journal of Science and Education. Vol. 4, No. 5, 2018, pp. 15-20.
[89]	Ricardo Gobato and Marcia Regina Risso Gobato, “Evidence of Tornadoes Reaching the Countries of Rio Branco do Ivai and Rosario de Ivai, Southern Brazil on June 6, 2017”, Climatol Weather Forecasting 2018, 6: 4. DOI: 10.4172/2332-2594.1000242.
[90]	Ricardo Gobato. “New Nano-Molecule Kurumi and Raman Spectroscopy using ab initio, Hartree-Fock Method” Am J Biomed Sci & Res. 2019-2 (4). AJBSR. MS. ID. 000594. DOI: 10.34297/AJBSR.2019.02.000594.
[91]	D. L. Graf, Rhodochrosite, Crystallographic tables for the rhombohedral carbonates, American Mineralogist 46 (1961) 1283-1316.
[92]	E. N. Maslen, V. A. Streltsov, N. R. Streltsova, N. Ishizawa, Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3, Acta Crystallographica B51 (1995) 929-939.
[93]	R. Wyckoff, The crystal structures of some carbonates of the calcite group, American Journal of Science 50 (1920) 317-360.
[94]	D. Marcus, D. E. Hanwell, D. C. Curtis, T. V Lonie, E. Zurek, G. R. Hutchison, “Avogadro: An advanced semantic chemical editor, visualization, and analysis platform” Journal of Cheminformatics 2012, 4: 17.
[95]	J. Cioslowski, Phys. Rev. Lett., 1989, 62, 1469.
[96]	Paul von Ragu Schleyer, Encyclopedia of computational chemistry, New York, J. Wiley, 1998.
[97]	Mulliken, R. S. "Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I". The Journal of Chemical Physics. (1955). 23 (10): 1833–1840. Bibcode: 1955JChPh. 23.1833M. doi: 10.1063/1.1740588.
[98]	W. J. Stevens, H. Basch, and M. Krauss, “Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms,” J. Chem. Phys., 81 (1984) 6026-33. DOI: 10.1063/1.447604.
[99]	W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, “Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms,” Can. J. Chem., 70 (1992) 612-30. DOI: 10.1139/v92-085.
[100]	T. R. Cundari and W. J. Stevens, “Effective core potential methods for the lanthanides,” J. Chem. Phys., 98 (1993) 5555-65. DOI: 10.1063/1.464902.

Cite This Article

Plain Text BibTeX RIS

APA Style

Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. (2019). Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation. Radiation Science and Technology, 5(3), 27-36. https://doi.org/10.11648/j.rst.20190503.12

Copy | Download

ACS Style

Ricardo Gobato; Marcia Regina Risso Gobato; Alireza Heidari; Abhijit Mitra. Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation. Radiat. Sci. Technol. 2019, 5(3), 27-36. doi: 10.11648/j.rst.20190503.12

Copy | Download

AMA Style

Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation. Radiat Sci Technol. 2019;5(3):27-36. doi: 10.11648/j.rst.20190503.12

Copy | Download

@article{10.11648/j.rst.20190503.12,
  author = {Ricardo Gobato and Marcia Regina Risso Gobato and Alireza Heidari and Abhijit Mitra},
  title = {Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation},
  journal = {Radiation Science and Technology},
  volume = {5},
  number = {3},
  pages = {27-36},
  doi = {10.11648/j.rst.20190503.12},
  url = {https://doi.org/10.11648/j.rst.20190503.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.rst.20190503.12},
  abstract = {The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnCO3) shows complete solid solution with siderite (FeCO3), and it may contain substantial amounts of Zn, Mg, Co, and Ca. There is no precedent in the literature on the treatment of tumor tissues by eliminating these affected tissues, using rhodocrosite crystals in tissue absorption and eliminating cancerous tissues by synchrotron radiation. The studies that are found are the research papers of this team. Through an unrestricted Hartree-Fock (UHF) computational simulation, Compact effective potentials (CEP), the infrared spectrum of the protonated rhodochrosite crystal, CH19Mn6O8, and the load distribution by the unit molecule by two widely used methods, Atomic Polar Tensor (APT) and Mulliken, were studied. The rhodochrosite crystal unit cell of structure CMn6O8, where the load distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ = 2.922 e δ = 2.650 u. a., respectively, being δAPT > δMulliken. The maximum absorbance peaks in the CEP-4G, CEP-31G and CEP-121G basis set are present at the frequencies 2172.23 cm-1, with a normalized intensity of 0.65; 2231.4 cm-1 and 0.454; and 2177.24 cm-1 and 1.0, respectively. An in-depth study is necessary to verify the absorption by the tumoral and non-tumoral tissues of rhodochrosite, before and after irradiating of synchrotron radiation using Small–Angle X–Ray Scattering (SAXS), Ultra–Small Angle X–Ray Scattering (USAXS), Fluctuation X–Ray Scattering (FXS), Wide–Angle X–Ray Scattering (WAXS), Grazing–Incidence Small–Angle X–Ray Scattering (GISAXS), Grazing–Incidence Wide–Angle X–Ray Scattering (GIWAXS), Small–Angle Neutron Scattering (SANS), Grazing–Incidence Small–Angle Neutron Scattering (GISANS), X–Ray Diffraction (XRD), Powder X–Ray Diffraction (PXRD), Wide–Angle X–Ray Diffraction (WAXD), Grazing– Incidence X–Ray Diffraction (GIXD) and Energy–Dispersive X–Ray Diffraction (EDXRD). Later studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal. Studying the sites of rhodocrosite action may lead to a better understanding of its absorption by healthy and/or tumor tissues, thus leading to a better application of synchrotron radiation to the tumors to eliminate them.},
 year = {2019}
}

Copy | Download

TY  - JOUR
T1  - Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation
AU  - Ricardo Gobato
AU  - Marcia Regina Risso Gobato
AU  - Alireza Heidari
AU  - Abhijit Mitra
Y1  - 2019/10/25
PY  - 2019
N1  - https://doi.org/10.11648/j.rst.20190503.12
DO  - 10.11648/j.rst.20190503.12
T2  - Radiation Science and Technology
JF  - Radiation Science and Technology
JO  - Radiation Science and Technology
SP  - 27
EP  - 36
PB  - Science Publishing Group
SN  - 2575-5943
UR  - https://doi.org/10.11648/j.rst.20190503.12
AB  - The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnCO3) shows complete solid solution with siderite (FeCO3), and it may contain substantial amounts of Zn, Mg, Co, and Ca. There is no precedent in the literature on the treatment of tumor tissues by eliminating these affected tissues, using rhodocrosite crystals in tissue absorption and eliminating cancerous tissues by synchrotron radiation. The studies that are found are the research papers of this team. Through an unrestricted Hartree-Fock (UHF) computational simulation, Compact effective potentials (CEP), the infrared spectrum of the protonated rhodochrosite crystal, CH19Mn6O8, and the load distribution by the unit molecule by two widely used methods, Atomic Polar Tensor (APT) and Mulliken, were studied. The rhodochrosite crystal unit cell of structure CMn6O8, where the load distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ = 2.922 e δ = 2.650 u. a., respectively, being δAPT > δMulliken. The maximum absorbance peaks in the CEP-4G, CEP-31G and CEP-121G basis set are present at the frequencies 2172.23 cm-1, with a normalized intensity of 0.65; 2231.4 cm-1 and 0.454; and 2177.24 cm-1 and 1.0, respectively. An in-depth study is necessary to verify the absorption by the tumoral and non-tumoral tissues of rhodochrosite, before and after irradiating of synchrotron radiation using Small–Angle X–Ray Scattering (SAXS), Ultra–Small Angle X–Ray Scattering (USAXS), Fluctuation X–Ray Scattering (FXS), Wide–Angle X–Ray Scattering (WAXS), Grazing–Incidence Small–Angle X–Ray Scattering (GISAXS), Grazing–Incidence Wide–Angle X–Ray Scattering (GIWAXS), Small–Angle Neutron Scattering (SANS), Grazing–Incidence Small–Angle Neutron Scattering (GISANS), X–Ray Diffraction (XRD), Powder X–Ray Diffraction (PXRD), Wide–Angle X–Ray Diffraction (WAXD), Grazing– Incidence X–Ray Diffraction (GIXD) and Energy–Dispersive X–Ray Diffraction (EDXRD). Later studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal. Studying the sites of rhodocrosite action may lead to a better understanding of its absorption by healthy and/or tumor tissues, thus leading to a better application of synchrotron radiation to the tumors to eliminate them.
VL  - 5
IS  - 3
ER  -

Copy | Download

Author Information

Ricardo Gobato

Laboratory of Biophysics and Molecular Modeling Genesis, Parana, Brazil
Marcia Regina Risso Gobato

Green Land Landscaping and Gardening, Seedling Growth Laboratory, Parana, Brazil
Alireza Heidari

Faculty of Chemistry, California South University, Irvine, USA
Abhijit Mitra

Department of Marine Science, University of Calcutta, Kolkata, India

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. (2019). Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation. Radiation Science and Technology, 5(3), 27-36. https://doi.org/10.11648/j.rst.20190503.12

Copy | Download

ACS Style

Ricardo Gobato; Marcia Regina Risso Gobato; Alireza Heidari; Abhijit Mitra. Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation. Radiat. Sci. Technol. 2019, 5(3), 27-36. doi: 10.11648/j.rst.20190503.12

Copy | Download

AMA Style

Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation. Radiat Sci Technol. 2019;5(3):27-36. doi: 10.11648/j.rst.20190503.12

Copy | Download

@article{10.11648/j.rst.20190503.12,
  author = {Ricardo Gobato and Marcia Regina Risso Gobato and Alireza Heidari and Abhijit Mitra},
  title = {Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation},
  journal = {Radiation Science and Technology},
  volume = {5},
  number = {3},
  pages = {27-36},
  doi = {10.11648/j.rst.20190503.12},
  url = {https://doi.org/10.11648/j.rst.20190503.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.rst.20190503.12},
  abstract = {The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnCO3) shows complete solid solution with siderite (FeCO3), and it may contain substantial amounts of Zn, Mg, Co, and Ca. There is no precedent in the literature on the treatment of tumor tissues by eliminating these affected tissues, using rhodocrosite crystals in tissue absorption and eliminating cancerous tissues by synchrotron radiation. The studies that are found are the research papers of this team. Through an unrestricted Hartree-Fock (UHF) computational simulation, Compact effective potentials (CEP), the infrared spectrum of the protonated rhodochrosite crystal, CH19Mn6O8, and the load distribution by the unit molecule by two widely used methods, Atomic Polar Tensor (APT) and Mulliken, were studied. The rhodochrosite crystal unit cell of structure CMn6O8, where the load distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ = 2.922 e δ = 2.650 u. a., respectively, being δAPT > δMulliken. The maximum absorbance peaks in the CEP-4G, CEP-31G and CEP-121G basis set are present at the frequencies 2172.23 cm-1, with a normalized intensity of 0.65; 2231.4 cm-1 and 0.454; and 2177.24 cm-1 and 1.0, respectively. An in-depth study is necessary to verify the absorption by the tumoral and non-tumoral tissues of rhodochrosite, before and after irradiating of synchrotron radiation using Small–Angle X–Ray Scattering (SAXS), Ultra–Small Angle X–Ray Scattering (USAXS), Fluctuation X–Ray Scattering (FXS), Wide–Angle X–Ray Scattering (WAXS), Grazing–Incidence Small–Angle X–Ray Scattering (GISAXS), Grazing–Incidence Wide–Angle X–Ray Scattering (GIWAXS), Small–Angle Neutron Scattering (SANS), Grazing–Incidence Small–Angle Neutron Scattering (GISANS), X–Ray Diffraction (XRD), Powder X–Ray Diffraction (PXRD), Wide–Angle X–Ray Diffraction (WAXD), Grazing– Incidence X–Ray Diffraction (GIXD) and Energy–Dispersive X–Ray Diffraction (EDXRD). Later studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal. Studying the sites of rhodocrosite action may lead to a better understanding of its absorption by healthy and/or tumor tissues, thus leading to a better application of synchrotron radiation to the tumors to eliminate them.},
 year = {2019}
}

Copy | Download

TY  - JOUR
T1  - Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation
AU  - Ricardo Gobato
AU  - Marcia Regina Risso Gobato
AU  - Alireza Heidari
AU  - Abhijit Mitra
Y1  - 2019/10/25
PY  - 2019
N1  - https://doi.org/10.11648/j.rst.20190503.12
DO  - 10.11648/j.rst.20190503.12
T2  - Radiation Science and Technology
JF  - Radiation Science and Technology
JO  - Radiation Science and Technology
SP  - 27
EP  - 36
PB  - Science Publishing Group
SN  - 2575-5943
UR  - https://doi.org/10.11648/j.rst.20190503.12
AB  - The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnCO3) shows complete solid solution with siderite (FeCO3), and it may contain substantial amounts of Zn, Mg, Co, and Ca. There is no precedent in the literature on the treatment of tumor tissues by eliminating these affected tissues, using rhodocrosite crystals in tissue absorption and eliminating cancerous tissues by synchrotron radiation. The studies that are found are the research papers of this team. Through an unrestricted Hartree-Fock (UHF) computational simulation, Compact effective potentials (CEP), the infrared spectrum of the protonated rhodochrosite crystal, CH19Mn6O8, and the load distribution by the unit molecule by two widely used methods, Atomic Polar Tensor (APT) and Mulliken, were studied. The rhodochrosite crystal unit cell of structure CMn6O8, where the load distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ = 2.922 e δ = 2.650 u. a., respectively, being δAPT > δMulliken. The maximum absorbance peaks in the CEP-4G, CEP-31G and CEP-121G basis set are present at the frequencies 2172.23 cm-1, with a normalized intensity of 0.65; 2231.4 cm-1 and 0.454; and 2177.24 cm-1 and 1.0, respectively. An in-depth study is necessary to verify the absorption by the tumoral and non-tumoral tissues of rhodochrosite, before and after irradiating of synchrotron radiation using Small–Angle X–Ray Scattering (SAXS), Ultra–Small Angle X–Ray Scattering (USAXS), Fluctuation X–Ray Scattering (FXS), Wide–Angle X–Ray Scattering (WAXS), Grazing–Incidence Small–Angle X–Ray Scattering (GISAXS), Grazing–Incidence Wide–Angle X–Ray Scattering (GIWAXS), Small–Angle Neutron Scattering (SANS), Grazing–Incidence Small–Angle Neutron Scattering (GISANS), X–Ray Diffraction (XRD), Powder X–Ray Diffraction (PXRD), Wide–Angle X–Ray Diffraction (WAXD), Grazing– Incidence X–Ray Diffraction (GIXD) and Energy–Dispersive X–Ray Diffraction (EDXRD). Later studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal. Studying the sites of rhodocrosite action may lead to a better understanding of its absorption by healthy and/or tumor tissues, thus leading to a better application of synchrotron radiation to the tumors to eliminate them.
VL  - 5
IS  - 3
ER  -

Copy | Download