Basis set and density functional dependence of vibrational Raman optical activity calculations

Journal of Physical Chemistry A

Volumn 109, Issue 33, 2005, Pages 7567-7574

  Reiher, Markus ^a,c   Liégeois, Vincent ^b,d   Ruud, Kenneth ^b  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF TROMSØ   (Norway)

^c FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

^d UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

LIGHT POLARIZATION; LIGHT SCATTERING; MOLECULAR STRUCTURE; OPTICAL CORRELATION; OPTICAL SYSTEMS; PROBABILITY DENSITY FUNCTION;

COMPUTATIONAL EFFICIENCY; EXCHANGE-CORRELATIONAL FUNCTIONALS; SCATTERING INTENSITY; VIBRATIONAL RAMAN OPTICAL ACTIVITY (VROA);

RAMAN SCATTERING;

EID: 24944587149     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052123h     Document Type: Article

References (48)

1. Barron, L. D.; Buckingham, A. D. Mol. Phys. 1971, 20, 1111.
2. Barron, L. D.; Bogaard, M. P.; Buckingham, A. D. J. Am. Chem. Soc. 1973, 95, 603.
3. Hug, W.; Kint, S.; Bailey, G. F.; Scherer, J. R. J. Am. Chem. Soc. 1975, 97, 5589.
4. See the company homepage at http://www.btools.com.
5. Hug, W., Ed. In Encyclopedia of Spectroscopy and Spectrometry; Academic Press: London, 2000.
6. Polavarapu, P. L. J. Phys. Chem. 1990, 94, 8106.
7. Helgaker, T.; Ruud, K.; Bak, K. L.; Jørgensen, P.; Olsen, J. Faraday Discuss. 1994, 99, 165.
8. London, F. J. Phys. Radium 1937, 8, 397.
9. Ruud, K.; Helgaker, T.; Bour, P. J. Phys. Chem. A 2002, 106, 7448.
10. Polavarapu, P. L. Angew. Chem., Int. Ed. 2002, 41, 4544.
11. Macleod, M. A.; Butz, P.; Simons, J. P.; Grant, G. H.; Baker, C. M.; Tranter, G. E. Phys. Chem. Chem. Phys. 2005, 7, 1432.
12. Pecul, M.; Ruud, K. Int. J. Quantum Chem. 2005, 104, 816.
13. Nafie, L. A. Annu. Rev. Phys. Chem. 1997, 48, 357.
14. Barron, L. D.; Hecht, L.; McColl, I. H.; Blanch, E. W. Mol. Phys. 2004, 102, 731.
15. Liégeois, V.; Quinet, O.; Champagne, B. J. Chem. Phys. 2005, 122, 214304.
16. Pecul, M.; Ruud, K. Adv. Quantum Chem. 2005, 50.
17. Polavarapu, P. L. Chirality 2002, 14, 768.
18. Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Drisch, M. J.; Bortolini, O.; Besse, P. Chirality 2003, 15, S57.
19. Zuber, G.; Hug, W. J. Phys. Chem. A 2004, 108, 2108.
20. Hug, W.; Zuber, G.; de Meijere, A.; Khlebnikov, A. F.; Hansen, H. J. Helv. Chim. Acta 2001, 84, 1.
21. Hug, W. Personal communication.
22. Placzek, G. Handb. Radiologie 1934, 6 (2), 205.
23. Epstein, S. T. J. Chem. Phys. 1965, 42, 2897.
24. Barron, L. D. Molecular Light Scattering and Optical Activity; Cambridge University Press: Cambridge, U.K., 1982.
25. Slater, J. C. Phys. Rev. 1951, 81, 385.
26. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 55, 1200.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 57, 785.
29. Becke, A. D. J. Chem. Phys. 1993, 95, 5648.
30. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
31. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769.
32. Sadlej, A. J. Collect. Czech. Chem. Commun. 1988, 53, 1995.
33. Sadlej, A. J. Theor. Chim. Acta 1991, 79, 123.
34. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
35. Bose, P. K.; Barron, L. D.; Polavarapu, P. L. Chem. Phys. Lett. 1989, 155, 8106.
36. Bose, P. K.; Polavarapu, P. L.; Barron, L. D.; Hecht, L. J. Phys. Chem. 1990, 94, 1734.
37. Bak, K. L.; Devlin, F. J.; Ashvar, C. S.; Taylor, P. R.; Frisch, M. J.; Stephens, P. J. J. Phys. Chem. 1995, 99, 14918.
38. Helgaker, T.; et al. Dalton, an ab initio electronic structure program, Release 1.2. http://www.kjemi.uio.no/software/dalton/dalton.html, 2001.
39. Olsen, J.; Bak, K. L.; Ruud, K.; Helgaker, T.; Jørgensen, P. Theor. Chim. Acta 1995, 90, 421.
40. Norman, P.; Jonsson, D.; Ågren, H.; Dahle, P.; Ruud, K.; Helgaker, T.; Koch, H. Chem. Phys. Lett. 1996, 253, 1.
41. Ruud, K.; Wilson, D. J. D.; Salek, P.; Helgaker, T. In preparation.
42. Neugebauer, J.; Reiher, M.; Kind, C.; Hess, B. A. J. Comput. Chem. 2002, 23, 895.
43. Reiher, M.; Neugebauer, J. J. Chem. Phys. 2003, 118, 1634.
44. Reiher, M.; Neugebauer, J. Phys. Chem. Chem. Phys. 2004, 6, 4621.
45. de Meijere, A.; Khlebnikov, A. F.; Kozhushkov, S. I.; Kostikov, R. R.; Schreiner, P. R.; Wittkopp, A.; Rinderspracher, C.; Yufit, D. S.; Howard, J. A. K. Chem. -Eur. J. 2002, 8, 828.
46. Hug, W. Unpublished work.
47. Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chem. Phys. Lett. 1993, 213, 514.
48. Wiberg, K. B.; Wang, Y.-G.; Vaccaro, P. H.; Cheeseman, J. R.; Trucks, G.; Frisch, M. J. J. Phys. Chem. A 2004, 108, 32.