Ab initio modeling of Raman and infrared spectra of calcite

Автор: Saleev Vladimir Anatolievich, Kalinin Nikita Victorovich

Журнал: Компьютерная оптика @computer-optics

Рубрика: Дифракционная оптика, оптические технологии

Статья в выпуске: 2 т.42, 2018 года.

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Calcite is the most thermodynamically stable polymorphic phase of the CaCO3 crystal. It is widely used in modern optical instruments operating in the infrared and visible wavelengths of electromagnetic radiation. In particular, due to its anisotropic properties, calcite is used in polarization optics devices. Ab initio quantum mechanical modeling of the Raman and infrared spectra of calcite makes it possible to better understand the structure and nature of the chemical bonds of the compound, and find the optimal conditions for the effective use of unique properties of calcite in photonics tools. The calculations are performed within the framework of the density functional theory in the CRYSTAL program, using the “hybrid” B3LYP functional and the all-electronic bases of the STO-6G, PO-TZVP and BSD atomic orbitals of the Gaussian type. The obtained results for the elastic constants, Raman and infrared spectra of calcite agree satisfactorily with the available experimental data for the basic sets of POB-TZVP and BSD.

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Photonics, calcite, ir spectrum, raman spectrum, ab initio modeling, density functional theory, hybrid functional

Короткий адрес: https://sciup.org/140228725

IDR: 140228725   |   DOI: 10.18287/2412-6179-2018-42-2-263-266

Список литературы Ab initio modeling of Raman and infrared spectra of calcite

  • Hohenberg, P. Inhomogeneous electron gas/Hohenberg P, Kohn W.//Physicsl Review. -1964. -Vol. 136, Issue 3B. -P. B864-B871. - DOI: 10.1103/PhysRev.36.B864
  • Decius, J.C. Molecular vibrations in crystals/J.C. Decius, R.M. Hexter. -New York: McGraw-Hill, 1977. -391 p. -ISBN: 978-0-07028615-3.
  • Maschio, L. Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock or Kohn-Sham method in anatomic orbital basis/L. Maschio, B. Kirtman, M. Rérat, R. Orlando, R. Dovesi//The Journal of Chemical Physics. -2013. -Vol. 139, Issue 16. -164101. - DOI: 10.1063/1.4824442
  • De La Pierre, M. The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study/M. De La Pierre, C. Carteret, L. Maschio, E. André, R. Orlando, R. Dovesi//The Journal of Chemical Physics. -2014. -Vol. 140, Issue 16. -164509. - DOI: 10.1063/1.4871900
  • Carteret, C. The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation/C. Carteret, M. De La Pierre, M. Dossot, F. Pascale, A. Erba//The Journal of Chemical Physics. -2013. -Vol. 138, Issue 1. -014201. - DOI: 10.1063/1.4772960
  • Becke, A.D. Density-functional thermochemistry. III. The role of exact exchange/A.D. Becke//The Journal of Chemical Physics. -1993. -Vol. 98, Issue 7. -P. 5648-5652. - DOI: 10.1063/1.464913
  • Pencipe, M. The vibration spectrum of calcite (CaCO3): Ab initio quantum mechanical calculations/M. Pencipe, F. Pascale, C.M. Zicovich-Wilson, V.R. Saunders, R. Orlando, R. Dovesi//Physics and Chemistry of Minerals. -2004. -Vol. 31, Issue 8. -P. 559-564. - DOI: 10.1007/s00269-004-0418-7
  • Catti, M. Static lattice and electron properties of MgCO3 (Magnesite) calculated by ab initio periodic Hartree-Fock methods/M. Catti, A. Pavese, R. Dovesi, V.C. Saunders//Physical Review B. -1993. -Vol. 47, Issue 15. -P. 9189-9198. - DOI: 10.1103/PhysRevB.47.9189
  • Peintinger, M.F. Consistent gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations/Peintinger MF, Oliveira DV, Bredow T.//Journal of Computational Chemistry. -2013. -Vol. 34, Issue 6. -P. 451-459. - DOI: 10.1002/jcc.23153
  • Valenzano, L. Ab initio study of the vibrational spectrum and related properties of crystalline compaunds: the case of CaCO3 calcite/L. Valenzano, F.J. Torres, K. Doll, F. Pascale, C.M. Zicovich-Wilson, R. Dovesi//Zeitschrift für Physikalische Chemie. -2006. -Vol. 220, Issue 7/2006. -P. 893-912. - DOI: 10.1524/zpch.2006.220.7.893
  • Hill, R. The elastic behaviour of a crystalline aggregate/R. Hill//Proceedings of the Physical Society. Section A. -1952. -Vol. 65, Issue 5. -P. 349-354. - DOI: 10.1088/0370-1298/65/5/307
  • Dandekar, D.P. Elastic constants of calcite/D.P. Dandekar//Journal of Applied Physics. -1968. -Vol. 39, Issue 6. -P. 2971-2973. - DOI: 10.1063/1.1656709
  • Dovesi, R. CRYSTAL14: A program for the ab initio investigation of crystalline solids/R. Dovesi, R. Orlando, A. Erba, C.M. Zicovich-Wilson, B.C.S. Casassa, L. Maschio, M. Ferrabone, M. De La Pierre, P. D'Arco, Y.N.M. Causà, M. Rérat, B. Kirtman//International Journal of Quantum Chemistry. -2014. -Vol. 114, Issue 19. -P. 1287-1317. - DOI: 10.1002/qua.24658
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