Anharmonicity of Excited-state Potential Surfaces: Quantum Chemical Analysis and Resonance Raman Intensities

Journal of Raman Spectroscopy

Volumn 29, Issue 6, 1998, Pages 439-445

  Brouwer, A M ^a   Svendsen, C ^b   Mortensen, O S ^b   Wilbrandt, R ^c  

^a Amsterdam Inst of Molecular Studies   (Netherlands)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^c TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PHYSICS; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RAMAN SCATTERING; RATE CONSTANTS;

AB INITIO; ANHARMONICITIES; EXCITED-STATE POTENTIAL SURFACES; EXCITED-STATES; POTENTIAL-ENERGY SURFACES; QUANTUM CHEMICAL ANALYSIS; RADICAL CATIONS; RAMAN INTENSITIES; RESONANCE RAMAN; RESONANCE RAMAN SPECTRA;

EXCITED STATES;

EID: 0001180175     PISSN: 03770486     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-4555(199806)29:6<439::AID-JRS264>3.0.CO;2-P     Document Type: Article

References (23)

1. A. M. Brouwer, F. W. Langkilde, K. Bajdor and R. Wilbrandt, Chem. Phys. Lett. 225, 386 (1994).
2. A. M. Brouwer, J. M. Zwier, C. Svendsen, O. S. Mortensen, F. W. Langkilde and R. Wilbrandt, J. Am. Chem. Soc., in press.
3. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Steward, M. Head-Gordon, C. Gonzales and J. A. Pople, Gaussian 94. Gaussian, Pittsburg, PA (1995).
4. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
5. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
6. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
7. S. Y. Lee and E. J. Heller, J. Chem. Phys. 71, 4777 (1979).
8. E. J. Heller, R. L. Sundberg and D. Tannor, J. Phys. Chem. 86, 1822 (1982).
9. D. J. Tannor and E. J. Heller, J. Chem. Phys. 77, 202 (1982).
10. E. J. Heller, J. Chem. Phys. 68, 3891 (1978).
11. E. J. Heller, Acc. Chem. Res. 14, 368 (1981).
12. A. B. Myers, J. Raman Spectrosc. 28, 389 (1997).
13. A. B. Myers, Chem. Rev. 96, 911 (1996).
14. A. B. Myers and R. A. Mathies, in Biological Applications of Raman Spectroscopy, edited by T. G. Spiro, Vol. 2, pp. 1-58. Wiley, New York (1987).
15. K. S. Shin and J. I. Zink, Inorg. Chem. 28, 4358 (1989).
16. C. Svendsen, O. S. Mortensen and N. E. Henriksen, Chem. Phys. Lett. 260, 627 (1996).
17. S. Y. Lee and S. C. Lee, J. Phys. Chem. 96, 5734 (1992).
18. J. L. Wootton and J. I. Zink, J. Am. Chem. Soc. 119, 1895 (1997).
19. C. Svendsen, Thesis, Physics Department, Odense University (1997).
20. A. Warshel and M. Karplus, Chem. Phys. Lett. 17, 7 (1972).
21. R. Hoffmann, A. Imamura and W. J. Hehre, J. Am. Chem. Soc. 90, 1499 (1968).
22. R. Hoffmann, Acc. Chem. Res. 4, 1 (1971).
23. R. Gleiter, W.-D. Stohrer and R. Hoffmann, Helv. Chim. Acta. 55, 893 (1972).