Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 uvarovite garnet

International Journal of Quantum Chemistry

Volumn 110, Issue 2, 2010, Pages 416-421

  Valenzano, L ^a   Pascale, F ^b   Ferrero, M ^a   Dovesi, R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b 5Q Rue du Beaujolais ^*  (France)

Author keywords

Ab initio; Garnet; Periodic calculations; Uvarovite; Vibrational spectrum

Indexed keywords

AB INITIO; B3LYP HAMILTONIAN; BASIS SETS; EIGEN-VALUE; EXPERIMENTAL SPECTRA; GAUSSIANS; IR AND RAMAN SPECTRA; ISOTOPIC SUBSTITUTION; LONGITUDINAL OPTICAL; MEAN ABSOLUTE DIFFERENCES; PERIODIC CALCULATIONS; QUANTUM-MECHANICAL PREDICTIONS; RAMAN PEAK; TRANSVERSE OPTICAL;

CALCIUM; CHROMIUM; COMPUTATIONAL CHEMISTRY; EIGENVALUES AND EIGENFUNCTIONS; GARNETS; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SEMICONDUCTOR QUANTUM DOTS; VIBRATIONAL SPECTRA;

SILICATE MINERALS;

EID: 75749132044     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22285     Document Type: Conference Paper

References (29)

1. Deer, W; Howie, R.; Zussman, J. An Introduction to the Rock Forming Minerals; Wiley: New York, 1992.
2. Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. J Phys Chem B 2005,109, 6146.
3. Pascale, F.; Catti, M.; Damin, A.; Orlando, R.; Saunders, V. R.; Dovesi, R. J Phys Chem B 2005, 109, 18522.
4. Zicovich-Wilson, C. M.; Torres, J.; Pascale, E.; Valenzano, L.; Orlando, R.; Dovesi, R. J Comp Chem 2008, 29, 2268.
5. Valenzano, L.; Meyer, A.; Demichelis, R.; Civalleri, B.; Dovesi, R. Phys Chem Min 2009 (in press). DOI: 10.1007/S00269-0090287-1.
6. Hofmeister, A. M.; Chopelas, A. Phys Chem Min 1991, 17, 503.
7. Kolesov, B.; Geiger, C. A. Phys Chem Min 1998, 25, 142.
8. Kolesov, B.; Geiger, C. A. Phys Chem Min 2000, 27, 645.
9. Chopelas, A. Phys Chem Min 2005, 32, 525.
10. Crystal06 user 's manual. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Doll, K.; Harrison, N. M.; Civalleri, B.; Bush, I. J.; D'Arco, P.; Llunell, M. Università di Torino, Torino, 2006.
11. Dovesi, R.; Valenzano, L.; Pascale, F.; Zicovich-Wilson, C.; Orlando, R. J Raman Spectrosc 2008, 60, 416.
12. Becke, A. D. J Chem Phys 1993, 98, 5648.
13. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH Verlag GmbH: Weinheim, 2000.
14. Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Saunders, V. R.; Orlando, R.; Dovesi, R. J Comp Chem 2004, 25,1873.
15. Prencipe, M.; Pascale, F.; Zicovich-Wilson, C. M.; Saunders, V. R.; Orlando, R.; Dovesi, R. Phys Chem Min 2004, 31, 559.
16. Orlando, R.; Torres, F. J.; Pascale, F.; Ugliengo, P.; ZicovichWilson, C. M.; Dovesi, R. J Phys Chem B 2006, 110, 692.
17. Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Mol Phys 2005, 103, 2549.
18. Available at: www.theochem.unito.it/garnets.
19. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J Comp Chem 2004, 25, 888.
20. Jmol's web site. Available at: http://jmol.sourceforge.net/.
21. Ugliengo, P.; Viterbo, D.; Chiari, G. Available at: www.moldraw.unito.it.
22. Ugliengo, P.; Viterbo, D.; Chiari, G. Z Kristallogr 1993, 207, 9.
23. Novak, G. A.; Gibbs, G. V. Am Mineral 1971, 56, 791.
24. Suwa, Y.; Naka, S. Am Mineral 1975, 60, 1125.
25. Moore, R.; White, W Am Mineral 1971, 56, 5471.
26. Hofmeister, A. M.; Fagan, T. J.; Campbell, K. M.; Schaal, R. B. Am Mineral 1996, 81, 418.
27. McAloon, B. P.; Hofmeister, A. M. Am Mineral 1995, 80, 1145.
28. Born, M.; Huang, K. Dynamical Theory of Crystal Lattices; Oxford University Press: Oxford, 1954.
29. Umari, P.; Pasquanello, A.; Corso, A. D. Phys Rev B 2001, 63, 094305.