Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations

Journal of Physical Chemistry A

Volumn 109, Issue 6, 2005, Pages 1168-1179

  Neugebauer, Johannes ^a   Baerends, Evert Jan ^a   Nooijen, Marcel ^b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; APPROXIMATION THEORY; COMPLEXATION; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MIXTURES; POTENTIAL ENERGY; PROBLEM SOLVING; QUANTUM THEORY; ULTRAVIOLET RADIATION;

ANTIBONDING; DENSITY FUNCTIONAL CALCULATIONS; VIBRONIC COUPLING; VIBRONIC STRUCTURE;

TRANSITION METAL COMPOUNDS;

EID: 14544286769     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0456990     Document Type: Article

References (43)

1. Holt, S. L.; Ballhausen, C. J. Theor. Chim. Acta 1967, 7, 313-320.
2. Ballhausen, C. J.; Gray, H. B. Electronic Structures of Metal Complexes. In Coordination Chemistry; Martell, A. E., Ed.; Van Nostrand Reinhold: New York, 1971; Vol. 1.
3. Nakai, H.; Ohmori, Y.; Nakatsuji, H. J. Chem. Phys. 1991, 95, 8287-8291.
4. Wolfsberg, M.; Helmholtz, L. J. Chem. Phys. 1952, 20, 837.
5. Ballhausen, C. J.; Liehr, A. D. J. Mol. Spectrosc. 1958, 2, 343.
6. Viste, A.; Gray, H. B. Inorg. Chem. 1964, 3, 1113.
7. Johnson, K. H.; Smith, F. C., Jr. Chem. Phys. Lett. 1971, 10, 219-223.
8. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
9. Ziegler, T.; Rauk, A.; Baerends, E. J. Chem. Phys. 1976, 16, 209-217.
10. Dickson, R. M.; Ziegler, T. Int. J. Quantum Chem. 1996, 58, 681-687.
11. Stückl, A. C.; Daul, C. A.; Güdel, H. U. J. Chem. Phys. 1997, 107, 4606-4617.
12. Atanasov, M.; Brunold, T. C.; Güdel, H. U.; Daul, C. Inorg. Chem. 1998, 37, 4589-4602.
13. Stückl, A. C.; Daul, C. A.; Güdel, H. U. Int. J. Quantum Chem. 1997, 61, 579-588.
14. van Gisbergen, S. J. A.; Groeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 6835-6844.
15. Boulet, P.; Chermette, H.; Daul, C.; Gilardoni, F.; Rogemond, F.; Weber, J.; Zuber, G. J. Phys. Chem. A 2001, 105, 885-894.
16. Hillier, I. H.; Saunders, V. R. Chem. Phys. Lett. 1971, 9, 219.
17. Johansen, H. Chem. Phys. Lett. 1972, 17, 569.
18. Johansen, H.; Rettrup, S. Chem. Phys. 1983, 74, 77-81.
19. Nooijen, M. J. Chem. Phys. 1999, 111, 10815-10826.
20. Nooijen, M.; Lotrich, V. J. Chem. Phys. 2000, 113, 494-507.
21. Dierksen, M.; Grimme, S. J. Chem. Phys. 2004, 120, 3544-3554.
22. Dierksen, M.; Grimme, S. J. Phys. Chem. A 2004, 108, 10225-10237.
23. Nooijen, M. Int. J. Quantum Chem. 2003, 95, 768-783.
24. Heller, E. J. Acc. Chem. Res. 1981, 14, 368-375.
25. Heller, E. J.; Sundberg, R. L.; Tannor, D. J. Phys. Chem. 1982, 86, 1822-1833.
26. Myers, A. B. Chem. Rev. 1996, 96, 911-926.
27. Myers, A. B. Acc. Chem. Res. 1997, 30, 519-527.
28. Koppel, H.; Domcke, W.; Cederbaum, L. S. Adv. Chem. Phys 1984, 57, 59.
29. Neugebauer, J.; Hess, B. A. J. Chem. Phys. 2004, 120, 11564-11577.
30. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2000, 112, 1344-1352.
31. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Chem. Phys. Lett. 1999, 302, 199-207.
32. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Int. J. Quantum Chem. 2000, 76, 407-419.
33. ADF; Density Functional Theory (DFT) software for chemists. http://www.scm.com.
34. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Guerra, C. F.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
35. Neugebauer, J.; Baerends, E. J.; Nooijen, M. J. Chem. Phys. 2004, 121, 6155-6166.
36. Nooijen, M.; Hazra, A. VIBRON; a program for vibronic coupling and Franck - Condon calculations, with contributions from John Stanton and Kurt Sattelmeyer, University of Waterloo, 2003.
37. Seth, M.; Ziegler, T.; Banerjee, A.; Autschbach, J.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2004, 120, 10942-10954.
38. Bersuker, I. B. The Jahn - Teller Effect and Vibronic Interactions in Modern Chemistry, Plenum Press: New York, 1984.
39. Bersuker, I. B. Coord. Chem. Rev. 1975, 14, 357-412.
40. Johnson, L. W.; McGlynn, S. P. Chem. Phys. Lett. 1971, 10, 595-599.
41. Johnson, L. W.; McGlynn, S. P. J. Chem. Phys. 1971, 55, 2985-2989.
42. Müller, A.; Baran, E. J.; Carter, R. O. Struct. Bonding (Berlin) 1976, 26, 81-139.
43. Müller, A.; Krebs, B. Z. Naturforsch., A: Astrophys., Phys. Phys. Chem. 1966, 21b, 3.