Rarefied basis sets for the calculation of optical tensors. 1. The importance of gradients on hydrogen atoms for the Raman scattering tensor

Journal of Physical Chemistry A

Volumn 108, Issue 11, 2004, Pages 2108-2118

  Zuber, Gérard ^a   Hug, Werner ^a  

^a UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; MOLECULAR VIBRATIONS; OPTICAL PROPERTIES; PROBLEM SOLVING; RAMAN SCATTERING; TENSORS;

OPTICAL TENSORS; RAMAN OPTICAL ACTIVITY SCATTERING TENSOR; RAMAN SCATTERING TENSOR; RAREFIED BASIS SETS;

OPTICAL SYSTEMS;

EID: 1642307768     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp031284n     Document Type: Article

References (34)

1. (a) Placzek, G. Rayleigh-Streuung und Raman-Effekt. In Handbuch der Radiologie; Marx, E., Ed.; Akademische Verlagsgesselschaft; Leipzig, 1934; Vol. VI, p 205.
2. (b) Long, D. A. The Raman Effect; John Wiley and Sons Ltd.: Chichester, U.K., 2002.
3. Barron, L. D. Molecular Light Scattering and Optical Activity; Cambridge University Press: Cambridge, U.K., 1982.
4. (a) Hug, W.; Surbeck, J. J. Raman Spectrosc. 1982, 13, 38.
5. (b) Deffontaine, A.; Bridoux, M.; Delhaye, M.; Da Silva, E.; Hug, W. Rev. Phys. Appl. 1984, 19, 415.
6. Hug, W.; Hangartner, G. J. Raman Spectrosc. 1999, 30, 841.
7. Hug, W. Appl. Spectrosc. 1981, 35, 115.
8. Hug, W. Appl. Spectrosc. 2003, 57, 1.
9. Helgaker, T.; Ruud, K.; Bak, K. L.; Joergensen, P.; Olson, J. Faraday Discuss. 1994, 99, 165.
10. Hug, W.; Zuber, G.; de Meijere, A.; Khlebnikov, A. F.; Hansen, H.-J. Helv. Chim. Acta 2001, 84, 1.
11. Ruud, K.; Helgaker, T.; Bour, P. J. Phys. Chem. A 2002, 106, 7448.
12. Hecht, L.; Nafie, L. A. Mol. Phys. 1991, 72, 441.
13. Hug, W. Raman Optical Activity Spectroscopy. In Handbook of Vibrational Spectroscopy; Chalmers, J. M., Griffiths, P. R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K., 2002; Vol. 1, pp 745-758.
14. Hug, W. Chem. Phys. 2001, 264, 53.
15. (a) Oddershede, J.; Jorgensen, P.; Yeager, D. L. Comput. Phys. Rep. 1984, 2, 33.
16. (b) Jorgensen, P.; Jensen, H. J. Aa.; Olsen, J. J. Chem. Phys. 1988, 89, 3654.
17. Helgaker, T.; Jensen, H. J. Aa.; Joergensen P.; Olsen, J.; Ruud, K.; Aagren, H.; Bak, K. L.; Bakken, V.; Christiansen, O.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez B,; Heiberg, H.; Hiettema, H.; Jonsson, D.; Kierpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Ruden, T. A.; Saue, T.; Sauer, S. P. A.: Sylvester-Hvid, K. O.; Taylor, P. R.; Vahtras, O. DALTON, An Electronic Structure Program, release 1.1, 2000.
18. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
19. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
20. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
22. Hangartner, G. FChk2Hes. Unpublished work, 1997.
23. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
24. Sadlej, A. J. Collect. Czech. Chem. Commun. 1988, 53, 1995.
25. Halls, M. D.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 8819.
26. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
27. Davidson, E. R.; Feller, D. Chem. Rev. 1986, 86, 681.
28. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
29. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657.
30. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
31. Hug, W. Instrumental Theoretical Advances in Raman Optical Activity. In Raman Spectroscopy, Linear and Nonlinear; Lascomb, J., Huong, P., Eds.; Wiley-Heyden: Chichester, U.K., 1982; pp 3-12.
32. Hecht, L.; Barron, L. D.; Hug, W. Chem. Phys. Lett. 1989, 158, 341.
33. Barron, L. D.; Hecht, L.; Gargaro, A. R.; Hug, W. J. Raman Spectrosc. 1990, 21, 375.
34. Bose, P. K.; Polavarapu, P. L.; Barron, L. D.; Hecht, L. J. Phys. Chem. 1990, 94, 1734.