Time-dependent density functional theory simulation of hyper-raman spectra

International Journal of Quantum Chemistry

Volumn 106, Issue 3, 2006, Pages 599-608

  Quinet, Olivier ^a   Champagne, Benoît ^a   Van Gisbergen, Stan J A ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Electron correlation; Hyper raman; TDDFT; TDHF

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; CORRELATION METHODS; ELECTRONS; PROBABILITY DENSITY FUNCTION; TIME VARYING SYSTEMS;

ELECTRON CORRELATIONS; HYPER-RAMAN; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT); TIME-DEPENDENT HARTREE-FOCK ANALOGY (TDHF);

RAMAN SCATTERING;

EID: 33645312933     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20797     Document Type: Conference Paper

References (28)

1. Craig, D. F.; Thirunamachandran, T. Molecular Quantum Electrodynamics: An Introduction to Radiation Molecule Interactions; Dover: New York, 1998.
2. Wilson, E. B.; Decius, J. C; Cross, P. C. Molecular Vibrations-The Theory of Infrared and Raman Vibrational Spectra; Dover: New York, 1980.
3. Altmann, K.; Strey, G. J Raman Spectrosc 1982, 12, 1.
4. Ziegler, L. D. J Raman Spectrosc 1990, 21, 769.
5. Terhune, R. W.; Maker, P. D.; Savage, C. M. Phys Rev Lett 1965, 14, 681.
6. Herman, M.; Liévin, J.; Vander Auwera, J.; Campargue, A. Adv Chem Phys 1999, 108, 1.
7. Bishop, D. M.; Kirtman, B.; Champagne, B. J Chem Phys 1997, 107, 5780.
8. Cyvin, S. J.; Rauch, J. E.; Decius, J. C. J Chem Phys 1965, 43, 4083.
9. Placzek, G. Handb Radiol 1934, VI, 205.
10. Placzek, G.; Teller, E. Z Phys 1933, 81, 209.
11. Quinet, O.; Champagne, B. J Chem Phys 2002, 117, 2481; erratum 2003, 118, 5692.
12. Quinet, O.; Champagne, B. Theor Chem Ace 2004, 111, 390.
13. Yang, W. H.; Hulteen, J.; Schatz, G.; Van Duyne, R. P. J Chem Phys 1996, 104, 4313.
14. Yang, W. H.; Schatz, G. C. J Chem Phys 1992, 97, 3831.
15. Quinet, O.; Champagne, B.; Rodriguez, V. J Chem Phys 2004, 121, 4705.
16. Golab, J. T.; Sprague, J. R.; Carron, K. T.; Schatz, G. C.; Van Duyne, R. P. J Chem Phys 1988, 88, 7942.
17. Nørby Svendsen, E.; Stroyer-Hansen, T. J Mol Struct 1992, 266, 423.
18. Davis, P. J.; Rabinowitz, P. Numerical Integration; Blaisdell: London, 1967; p 166.
19. (a) van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Comp Phys Commun 1999, 118, 119
20. (b) van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J Chem Phys 1998, 109, 10644; erratum 1999, 111, 6652.
21. (a) ADF2004.01; SCM; Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands; http://www.scm.com
22. (b) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T.
23. (c) J Comp Chem 2001, 22, 931
24. (d) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor Chem Ace 1998, 99, 391.
25. Quinet, O. Ph. D. thesis, Elaboration of Quantum Chemical Procedures for Determining Mixed Derivatives With Respect to Cartesian Coordinates and Oscillating Electric Fields; Application to Vibrational Spectroscopies and Nonlinear Optical Properties; Presses Universitaire: Namur, Belgium, 2002.
26. Van Caillie, C.; Amos, R. D. Phys Chem Chem Phys 2000, 2, 2123.
27. van Gisbergen, S. J. A.; Osinga, V. P.; Gritsenko, O. V.; van Leeuwen, R.; Snijders, J. G.; Baerends, E. J. J Chem Phys 1996, 105, 3142.
28. Verdieck, J. F.; Peterson, S. H.; Savage, C. M.; Maker, P. D. Chem Phys Lett 1970, 7, 219.