Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2

Journal of Chemical Physics

Volumn 121, Issue 13, 2004, Pages 6155-6166

  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

APPROXIMATION THEORY; ELECTRIC EXCITATION; ELECTRON ENERGY LEVELS; EQUATIONS OF MOTION; HAMILTONIANS; MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

EXCITATION ENERGIES; LINEAR RESPONSE FUNCTION; VIBRONIC COUPLING; WAVE FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 7044272411     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1785775     Document Type: Article

References (53)

1. W. F. Chan, O. Cooper, R. N. S. Sodhi, and C. E. Brion, Chem. Phys. 170, 81 (1993).
2. J. Geiger and B. Schröder, J. Chem. Phys. 50, 7 (1969).
3. K. Dressler, Can. J. Phys. 47, 547 (1969).
4. P. K. Carroll and C. P. Collins, Can. J. Phys. 47, 563 (1969).
5. G. M. Lawrence, D. L. Mickey, and K. Dressler, J. Chem. Phys. 48, 1989 (1968).
6. D. Stahel, M. Leoni, and K. Dressler, J. Chem. Phys. 79, 2541 (1983).
7. D. Spelsberg and W. Meyer, J. Chem. Phys. 115, 6438 (2001).
8. J. Oddershede, N. E. Grüner, and G. H. F. Diercksen, Chem. Phys. 97, 303 (1985).
9. S. B. Ben-Shlomo, and U. Kaldor, J. Chem. Phys. 92, 3680 (1990).
10. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
11. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
12. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
13. M. Griming, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002).
14. J. Pitarch-Ruiz, J. Sánchez-Marín, I. Nebot-Gil, and N. B. Amor, Chem. Phys. Lett. 291, 407 (1998).
15. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
16. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999).
17. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Int. J. Quantum Chem. 76, 407 (2000).
18. M. Nooijen, Int. J. Quantum Chem. 95, 768 (2003).
19. M. Nooijen, J. Chem. Phys. 104, 2638 (1996).
20. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 106, 6441 (1997).
21. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 106, 6449 (1997).
22. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 107, 6812 (1997).
23. S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998).
24. M. Nooijen, Spectrochim. Acta, Part A 55, 539 (1999).
25. A. B. Parusel, G. Kohler, and M. Nooijen, J. Phys. Chem. A 103, 4056 (1999).
26. M. Nooijen and V. Lotrich, J. Chem. Phys. 113, 494 (2000).
27. Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL:http://www.scm.com
28. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
29. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
30. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
31. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
32. L. S. Cederbaum, J. Chem. Phys. 78, 5714 (1983).
33. I. Özkan and L. Goodman, Chem. Rev. (Washington, D.C.) 79, 275 (1979).
34. E. J. Heller, Acc. Chem. Res. 14, 368 (1981).
35. E. J. Heller, R. L. Sundberg, and D. Tannor, J. Phys. Chem. 86, 1822 (1982).
36. A. B. Myers, Chem. Rev. (Washington, D.C.) 96, 911 (1996).
37. A. B. Myers, Acc. Chem. Res. 30, 519 (1997).
38. K. Ruedenberg and G. J. Atchity, J. Chem. Phys. 99, 3799 (1993).
39. A. Troisi and G. Orlandi, J. Chem. Phys. 118, 5356 (2003).
40. E. S. Kryachko and D. R. Yarkony, Int. J. Quant. Chem. 76, 235 (2000).
41. M. E. Casida, in Recent Advances in Density Functional Methods Part I, Time-Dependent Density Functional Response Theory for Molecules, edited by D. P. Chong (World Scientific, Singapore, 1995), pp. 155-192.
42. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
43. M. Nooijen and A. Hazra, VIBRON-A program for Vibronic Coupling and Franck-Condon calculations. With contributions from John Stanton and Kurt Sattelmeyer, University of Waterloo, 2003.
44. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
45. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
46. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
47. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
48. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
49. D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 116, 1760 (2002).
50. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
51. C.-P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105, 451 (2001).
52. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andrés, Mol. Phys. 97, 859 (1999).
53. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. 120, 5932 (2004).