CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions

International Journal of Quantum Chemistry

Volumn 112, Issue 19, 2012, Pages 3205-3215

  Vidal, Luciano N ^a   Vazquez, Pedro A M ^b  

^a UNIVERSIDADE TECNOLÓGICA FEDERAL DO PARANÁ   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

anharmonic effects; CCSD; CCSD(T); contact transformation theory; Raman spectroscopy; spectral absolute intensities

Indexed keywords

CONDENSED MATTER PHYSICS; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY;

ABSOLUTE INTENSITY; ANHARMONIC EFFECT; CCSD; CONTACT TRANSFORMATIONS; MECHANICAL ANHARMONICITY; QUANTITATIVE AGREEMENT; RAMAN CROSS SECTIONS; SECOND ORDER TRANSITION;

POTENTIAL ENERGY;

EID: 85027947118     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24144     Document Type: Article

References (37)

1. D. A. Long, The Raman Effect, A Unified Treatment of the Theory of Raman Scattering by Molecules; Wiley: Chichester, 2002.
2. J. Olsen, P. Jürgensen, J. Chem. Phys. 1985, 82, 3235.
3. P. Jürgensen, H. J. A. Jensen, J. Olsen, J. Chem. Phys. 1988, 89, 3654.
4. F. Aiga, K. Sasagane, R. Itoh, J. Chem. Phys. 1993, 99, 3779.
5. C. Hättig, B. A. He, Chem. Phys. Lett. 1995, 233, 359.
6. C. Hättig, O. Christiansen, P. Jürgensen, J. Chem. Phys. 1997, 107, 10592.
7. O. Christiansen, A. Halkier, H. Koch, P. Jürgensen, T. Helgaker, J. Chem. Phys. 1998, 108, 2801.
8. P. Saek, O. Vahtras, T. Helgaker, H. Agren, J. Chem. Phys. 2002, 117, 9630.
9. O. Quinet, B. Champagne, J. Chem. Phys. 2001, 115, 6293.
10. O. Quinet, B. Champagne, B. Kirtman, J. Comput. Chem. 2001, 22, 1920.
11. D. P. O'Neill, M. Kállay, J. Gauss, Mol. Phys. 2007, 105, 2447.
12. W. F. Murphy, Mol. Phys. 1978, 36, 727.
13. S. Montero, J. Chem. Phys. 1983, 79, 4091.
14. G. Tejeda, B. Mafé, S. Montero, J. Chem. Phys. 1995, 103, 568.
15. C. Domingo, R. Escribano, W. F. Murphy, S. Montero, J. Chem. Phys. 1982, 77, 4353.
16. S. Montero, J. Chem. Phys. 1980, 72, 2347.
17. A. T. Wong, G. B. Bacskay, N. S. Hush, M. P. Bogaard, Mol. Phys. 1991, 74, 1037.
18. J. M. Johrdall, Phys. Rev. 1934, 45, 87.
19. G. Avila, G. Tejeda, J. M. Fernández, S. Montero, J. Mol. Spectrosc. 2003, 220, 259.
20. G. Avila, G. Tejeda, J. M. Fernández, S. Montero, J. Mol. Spectrosc. 2004, 223, 166.
21. G. Avila, G. Tejeda, J. M. Fernández, S. Montero, J. Mol. Spectrosc. 2004, 228, 38.
22. P. Seidler, J. Kongsted, O. Christiansen, J. Phys. Chem. A 2007, 111, 11205.
23. G. Strey, I. M. Mills, J. Mol. Spectrosc. 1976, 59, 103.
24. S. Montero, Indian J. Pure Appl. Phys. 1978, 16, 186.
25. C. Secroun, A. Barbe, P. Jouve, J. Mol. Spectrosc. 1973, 45, 1.
26. G. Amat, M. Goldsmith, H. H. Nielsen, J. Chem. Phys. 1957, 27, 838.
27. S. J. Yao, J. Overend, Spectrochim. Acta 1976, 32A, 1059.
28. A. Willetts, N. C. Handy, W. H. Green, Jr., D. Jayatilaka, J. Phys. Chem. 1990, 94, 5608.
29. L. N. Vidal, P. A. M. Vazquez, Quim. Nova 2003, 26, 507.
30. L. N. Vidal, P. A. M. Vazquez, Int. J. Quantum Chem. 2005, 103, 632.
31. Dalton, a molecular electronic structure program, Release 2.0, 2005, Available at: http://www.kjemi.uio.no/software/dalton/dalton.html (2005). Accessed on December 10, 2010.
32. W. E. Milne, Cálculo Numérico,; Ed. Polígono S.A.: São Paulo, 1968.
33. L. N. Vidal, Master Thesis, State University of Campinas, Campinas, SP, Brazil, 2004.
34. A. J. Sadlej, Collect. Czech. Chem. Commun. 1988, 53, 1995.
35. E. B. Wilson, Jr., J. C. Decius, and, P. C. Cross, Molecular Vibrations, The Theory of Infrared and Raman Vibrational Spectra; Dover Publications: New York, 1980.
36. F. Orduna, C. Domingo, S. Montero, W. F. Murphy, Mol. Phys. 1982, 45, 65.
37. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules; D. Van Nostrand Company: New York, 1945.