Calculation by UFF method of frequencies and vibrational temperatures of the unit cell of the rhodochrosite crystal

  • Authors

    • Ricardo Gobato Laboratory of Biophysics and Molecular Modeling Genesis, State Secretariat of Education of
    • Marcia Regina Risso Gobato Green Land Landscaping and Gardening, Seedling Growth Laboratory, 86130-000, Parana, Brazi
    • Alireza Heidari Faculty of Chemistry, California South University, 14731 Comet St. Irvine, CA 92604, USA
    2019-07-22
    https://doi.org/10.14419/ijac.v7i1.29176
  • Rhodochrosite, UFF, Synchrotron Radiation, Quartz Crystal, RLC Circuit, Cancer Cells.

  • Abstract

    The electronic oscillator circuit that uses the mechanical resonance of a vibrating crystal of piezoelectric material to create an electrical signal with a precise frequency is a crystal oscillator. Particularly one using a quartz crystal works by distorting the crystal with an electric field, when voltage is applied to an electrode near or on the crystal. Other crystals such as rhodochrosite also have piezoelectric properties. The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnC03) shows complete solid solution with siderite (FeC03), and it may contain substantial amounts of Zn, Mg, Co, and Ca. A molecular dynamic via molecular mechanics using the UFF (Universal Forces Field) provided the vibrational frequencies of the fundamental structure of the crystal molecule. The frequencies and vibrational temperatures of the unit cell of rhodochrosite obtained by UFF were calculated in the range from 0.6059 to 1,731.38 cm-1 and 0.87 to 2,491.06 K, respectively.

     

     

  • References

    1. [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. https://doi.org/10.1007/978-94-011-7804-4.

      [5] Creative Commons. (CC-BY 4.0). Wikipedia, The Free Encyclopedia, May 2019. URL: https://creativecommons.org/licenses/by/4.0/,

      [6] Talismã de Cristal, Porto Alegre, Rio Grande do Sul, 2019. Available in April 09, 2019. URL: http://www.talismadecristal.com.br/Produto/Relacionamentos/213.

      [7] A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, W. M. Skiff. “UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulationsâ€. J.Am. Chem. Soc. 114 (1992) 10024–10035. https://doi.org/10.1021/ja00051a040.

      [8] E. Eliav. Elementary introduction to Molecular Mechanics and Dynamics, Jun 2013.

      [9] W. J. Hehre. A Guide to Molecular Mechanics and Quantum Chemical Calculations, Wavefunction. Inc., Irvine, CA, 2003.

      [10] 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.

      [11] W. D. Cornell; P. Cieplak; C. I.Bayly; I. R. Gould; K. M. Merz Jr.; D. M. Ferguson; D. C. Spellmeyer; T. Fox; J. W. Caldwell and P. A. Kollman. A Second-Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. J. Am. Chem. Soc., 117:5179–5197, 1995. https://doi.org/10.1021/ja00124a002.

      [12] Creative Commons, (CC BY 4.0), https://creativecommons.org/licenses/by/4.0/. “List of Intel Core i3 microprocessorsâ€, https://en.wikipedia.org/wiki/List_of_Intel_Core_i3_microprocessors, Access in: August 30, 2018.

      [13] “Ivy Bridgeâ€, https://pt.wikipedia.org/wiki/Ivy_Bridge, Access in: August 31, 2018.

      [14] “Ubuntu (operating system)â€, https://en.wikipedia.org/wiki/Ubuntu_(operating_system), Access in: August 31, 2018.

      [15]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. https://doi.org/10.1016/B978-044451719-7/50084-6.

      [16] M. S. Gordon et al. General Atomic and Molecular Electronic Structure System (GAMESS). J. Comput. Chem., 14:1347–1363, 1993. https://doi.org/10.1002/jcc.540141112.

      [17] R. Gobato, A. Gobato, D. F. G. Fedrigo, “Inorganic arrangement crystal beryllium, lithium, selenium and siliconâ€. 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).

      [18] R. Gobato, “Benzocaína, um estudo computacionalâ€, Master’s thesis, Universidade Estadual de Londrina (UEL), 2008.

      [19] R. Gobato, “Study of the molecular geometry of Caramboxin toxin found in star flower (Averrhoa carambola L.)â€. Parana J. Sci. Edu, 3(1):1–9, January 2017.

      [20] 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)â€. Parana J. Sci. Edu., 1(1):1–10, November 2015.

      [21] 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 Linnâ€. Parana J. Sci. Edu., 1(2):7–16, December 2015.

      [22] R. Gobato, A. Heidari, “Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methodsâ€, International Journal of Atmospheric and Oceanic Sciences. Vol. 2, No. 1, 2018, pp. 1-9. https://doi.org/10.11648/j.ijaos.20180201.11.

      [23] R. Gobato, D. F. G. Fedrigo, A. Gobato, “Molecular geometry of alkaloids present in seeds of mexican prickly poppyâ€. Cornell University Library. Quantitative Biology, Jul 15, 2015. arXiv:1507. 05042.

      [24] 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+ methodâ€. Parana J. Sci. Educ., 2(4):1–9, May 2016.

      [25] R. Gobato, D. F. G. Fedrigo, A. Gobato, “Avro: key component of Lockheed X-35â€, Parana J. Sci. Educ., 1(2):1–6, December 2015.

      [26] R. Gobato, D. F. G. Fedrigo, A. Gobato, “LOT-G3: Plasma Lamp, Ozonator and CW Transmitterâ€, Ciencia e Natura, 38(1), 2016. https://doi.org/10.5902/2179460X19387.

      [27] R. Gobato, “Matter and energy in a non-relativistic approach amongst the mustard seed and the faith. A metaphysical conclusionâ€. Parana J. Sci. Educ., 2(3):1–14, March 2016.

      [28] R. Gobato, A. Gobato, D. F. G. Fedrigo, “Harnessing the energy of ocean surface waves by Pelamis Systemâ€, Parana J. Sci. Educ., 2(2):1–15, February 2016.

      [29] R. Gobato, A. Gobato, D. F. G. Fedrigo, “Mathematics for input space probes in the atmosphere of Gliese 581dâ€, Parana J. Sci. Educ., 2(5):6–13, July 2016.

      [30] R. Gobato, A. Gobato, D. F. G. Fedrigo, “Study of tornadoes that have reached the state of Paranaâ€. Parana J. Sci. Educ., 2(1):1–27, 2016.

      [31] R. Gobato, M. Simões F. “Alternative Method of RGB Channel Spectroscopy Using a CCD Readerâ€, Ciencia e Natura, 39(2), 2017. https://doi.org/10.5902/2179460X25617.

      [32] R. Gobato, A. Heidari, “Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSiâ€, Science Journal of Analytical Chemistry, 5(5):76–85, September 2017. https://doi.org/10.11648/j.sjac.20170505.13.

      [33] M. R. R. Gobato, R. Gobato, A. Heidari, “Planting of Jaboticaba Trees for Landscape Repair of Degraded Areaâ€, Landscape Architecture and Regional Planning, 3(1):1–9, March 18, 2018. https://doi.org/10.11648/j.larp.20180301.11.

      [34] R. Gobato, “The Liotropic Indicatrixâ€, 2012, 114 p. Thesis (Doctorate in Pysics). Universidade Estadual de Londrina, Londrina, 2012.

      [35] R. Gobato, A. Heidari, “Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSiâ€, Science Journal of Analytical Chemistry, Vol. 5, No. 6, Pages 76–85, 2017. https://doi.org/10.11648/j.sjac.20170505.13.

      [36] M. R. R Gobato, R. Gobato, A. Heidari, “Planting of Jaboticaba Trees for Landscape Repair of Degraded Areaâ€, Landscape Architecture and Regional Planning, Vol. 3, No. 1, 2018, Pages 1–9, 2018. https://doi.org/10.11648/j.larp.20180301.11.

      [37] 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 Calculationsâ€, Malaysian Journal of Chemistry, Vol. 20(1), 1–23, 2018. https://doi.org/10.11648/j.ijaos.20180201.11.

      [38] 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), Δâ¹â€“Tetrahydrocannabinol (THC) [(–)–trans–Δâ¹â€“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 Resistanceâ€, Parana Journal of Science and Education, v. 4, n. 6, pp. 1–17, 2018.

      [39] 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 Radiationâ€, Parana Journal of Science and Education, v. 4, n. 6, pp. 18–33, 2018.

      [40] 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 Hâ€, J Nanomed Res., 7 (4): 241-252, 2018.

      [41] S. K. Agarwal, S. Roy, P. Pramanick, P. Mitra, R. Gobato, A. Mitra, “Marsilea quadrifolia: A floral species with unique medicinal propertiesâ€, Parana J. Sci. Educ., v.4, n.5, (15–20), July 1, 2018.

      [42] A. Mitra, S. Zaman, R. Gobato. “Indian Sundarban Mangroves: A potential Carbon Scrubbing Systemâ€. Parana J. Sci. Educ., v.4, n.4, (7–29), June 17, 2018.

      [43] 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 lengthâ€. Parana J. Sci. Educ., v.4, n.3, (42–51), April 27, 2018.

      [44] R. Gobato, M. Simões F., “Alternative Method of Spectroscopy of Alkali Metal RGBâ€, Modern Chemistry. Vol. 5, No. 4, 2017, pp. 70–74. https://doi.org/10.11648/j.mc.20170504.13.

      [45] D. F. G. Fedrigo, R. Gobato, A. Gobato, “Avrocar: a real flying saucerâ€, Cornell University Library. 24 Jul 2015. arXiv:1507.06916v1 [physics.pop–ph].

      [46] 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.

      [47] A. Heidari, R. Gobato, “Putrescine, Cadaverine, Spermine and Spermidine–Enhanced Precatalyst Preparation Stabilization and Initiation (EPPSI) Nano Moleculesâ€, Parana Journal of Science and Education (PJSE)–v.4, n.5, (1–14) July 1, 2018. https://doi.org/10.15761/GII.1000162.

      [48] 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 Calculationsâ€, Malaysian Journal of Chemistry, Vol. 20 (1), 1–23, 2018. https://doi.org/10.11648/j.ijaos.20180201.11.

      [49] 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 Membraneâ€, Arc Org Inorg Chem Sci 3 (4). AOICS.MS.ID.000167, 2018. https://doi.org/10.32474/AOICS.2018.03.000167.

      [50] 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 Hâ€, ResearchGate, See discussions, stats, and author profiles for this publication at: https://www.researchgate.net/publication/326201181, 2018.

      [51] 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 Radiationsâ€, Parana Journal of Science and Education, Vol. 4, No. 6, pp. 46–67, 2018.

      [52] 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)â€, Arc Org Inorg Chem Sci 3 (5), Pages 402–409, 2018. https://doi.org/10.32474/AOICS.2018.03.000171.

      [53] 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)â€, American Journal of Quantum Chemistry and Molecular Spectroscopy, Vol. 2, No. 1, pp. 9–17, 2018. https://doi.org/10.32474/AOICS.2018.03.000171.

      [54] 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)â€, International Journal of Advanced Engineering and Science, Volume 7, Number 1, Pages 14–35, 2019. https://doi.org/10.32474/AOICS.2018.03.000171.

      [55] 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 Radiationâ€, Trends in Res, Volume 2 (1): 1–8, 2019.

      [56] 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 Treatmentâ€, Trends in Res, Volume 2 (1): 1–8, 2019. https://doi.org/10.23880/MACIJ-16000111.

      [57] 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 Tumorsâ€, Trends in Res, Volume 2 (1): 1–8, 2019.

      [58] 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 Evaluationâ€, Trends in Res, Volume 2 (1): 1–8, 2019.

      [59] 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 Trendâ€, Trends in Res, Volume 2 (1): 1–8, 2019. https://doi.org/10.23880/MACIJ-16000111.

      [60] A. Heidari, R. Gobato, “High–Resolution Mapping of DNA/RNA Hypermethylation and Hypomethylation Process in Human Cancer Cells, Tissues and Tumors under Synchrotron Radiationâ€, Trends in Res, Volume 2 (2): 1–9, 2019.

      [61] R. Gobato, M. R. R. Gobato, A. Heidari, “Storm Vortex in the Center of Paraná State on June 6, 2017: A Case Studyâ€, Sumerianz Journal of Scientific Research, Vol. 2, No. 2, Pages 24–31, 2019.

      [62] 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 Chemistsâ€, Chemistry Reports, Vol. 2, No. 1, Pages 1–26, 2019. https://doi.org/10.32474/AOICS.2018.03.000171.

      [63] 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)â€, J Anal Pharm Res. 8 (1): 1-6, 2019. https://doi.org/10.32474/AOICS.2018.03.000171.

      [64] 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 Brazilâ€, Sci Lett 7 (1), 9 Pages, 2019.

      [65] Moharana Choudhury, Pardis Fazli, Prosenjit Pramanick, Ricardo Gobato, Sufia Zaman, Abhijit Mitra, “Sensitivity of the Indian Sundarban mangrove ecosystem to local level climate changeâ€, Parana Journal of Science and Education. Vol. 5, No. 3, 2019, pp. 24-28.

      [66] Arpita Saha, Ricardo Gobato, Sufia Zaman, Abhijit Mitra, “Biomass Study of Mangroves in Indian Sundarbans: A Case Study from Satjelia Islandâ€, Parana Journal of Science and Education. Vol. 5, No. 2, 2019, pp. 1-5.

      [67] Nabonita Pal, Arpan Mitra, Ricardo Gobato, Sufia Zaman, Abhijit Mitra, “Natural Oxygen Counters in Indian Sundarbans, the Mangrove Dominated World Heritage Siteâ€, Parana Journal of Science and Education. Vol. 5, No. 2, 2019, pp. 6-13.

      [68] Ricardo Gobato, Victoria Alexandrovna Kuzmicheva, Valery Borisovich Morozov, ―Einstein's hypothesis is confirmed by the example of the Schwarzschild problemâ€, Parana Journal of Science and Education, Vol. 5, No. 1, 2019, pp. 1-6.

      [69] 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 immersionâ€, Parana Journal of Science and Education, Vol. 4, No. 9, 2018, pp. 1-7.

      [70] Ozan Yarman, Metin Arik, Ricardo Gobato, Tolga Yarman, Clarification of “Overall Relativistic Energy†According to Yarman’s Approach.â€, Parana Journal of Science and Education., v.4, n.8, 2018, pp. 1-10. https://doi.org/10.1016/j.rinp.2018.06.058.

      [71] Sufia Zaman, Utpal Pal, Ricardo Gobato, Alekssander Gobato, Abhijit Mitra, “The Changing Trends of Climate in Context to Indian Sundarbansâ€, Parana Journal of Science and Education, Vol. 4, No. 7, 2018, pp. 24-28.

      [72] 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.

      [73] 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, 2017â€, Climatol Weather Forecasting 2018,
      6:4. DOI: 10.4172/2332-2594.1000242.

      [74] 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. https://doi.org/10.34297/AJBSR.2019.02.000594.

      [75] D. L. Graf, Rhodochrosite, Crystallographic tables for the rhombohedral carbonates, American Mineralogist 46 (1961) 1283-1316.

      [76] 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. https://doi.org/10.1107/S0108768195006434.

      [77] R. Wyckoff, The crystal structures of some carbonates of the calcite group, American Journal of Science 50 (1920) 317-360. https://doi.org/10.2475/ajs.s4-50.299.317.

      [78] Avogadro: an open-source molecular builder and visualization tool. Version 1.1.1. http://avogadro.cc/

      [79] 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. https://doi.org/10.1186/1758-2946-4-17.

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  • How to Cite

    Gobato, R., Regina Risso Gobato, M., & Heidari, A. (2019). Calculation by UFF method of frequencies and vibrational temperatures of the unit cell of the rhodochrosite crystal. International Journal of Advanced Chemistry, 7(1), 77-81. https://doi.org/10.14419/ijac.v7i1.29176

    Received date: 2019-05-07

    Accepted date: 2019-07-06

    Published date: 2019-07-22