Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism

Journal of Physical Chemistry A

Volumn 105, Issue 5, 2001, Pages 885-894

  Boulet, P ^a,b   Chermette, H ^b   Daul, C ^c,d   Gilardoni, F ^e   Rogemond, F ^f   Weber, J ^a   Zuber, G ^c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b UNIVERSITÉ LYON 1   (France)

^c INST DE RECHERCHES SUR LA CATALYSE   (France)

^d UNIVERSITY OF FRIBOURG   (Switzerland)

^e UCB PHARMA   (Belgium)

^f UNIVERSITÉ JEAN MONNET   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; COMPLEXATION; NONLINEAR EQUATIONS; OXIDES; PROBABILITY DENSITY FUNCTION;

EXCHANGE CORRELATION POTENTIAL; METALLOCENE; TIME DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY; TIME DEPENDENT SCHRODINGER EQUATION;

ORGANOMETALLICS;

EID: 0035249018     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003041q     Document Type: Article

References (56)

1. Slater, J. C. Phys. Rev. 1951, 81, 385.
2. Hohenberg, P.; Kohn, W. Phys. Rev. A 1964, 136, 864.
3. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
4. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974.
5. Ziegler, T.; Rauk, A.; Baerends, E. J. Theor. Chim. Acta 1977, 43, 261.
6. Daul, C. Int. J. Quantum Chem. 1994, 52, 867.
7. Casida, M. E. Time-Dependent Density Functional Response Theory for Molecules; Chong, D. P., Ed.; World Scientific: Singapore, Recent Advances in Density functional Methods, 1995; 155-192.
8. Casida, M. E. Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computional Methods and Functionals, Seminario, J. M., Ed.; Elsevier Science B. V.: Amsterdam, Theoretical and Computational Chemistry, 1995; 391-439.
9. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Density Functional Theory of Time-Dependent Phenomena; Nalewalski, R. F., Ed.; Springer: Berlin, Topics in Current Chemistry, 1996; 81-172.
10. van Leeuwen, R. Phys. Rev. Lett. 1998, 80, 1290.
11. Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1996, 104(13), 5134.
12. Handy, N. C.; Tozer, D. J. J. Comput. Chem. 1999, 20, 106.
13. Osinga, V. P.; van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1997, 106, 5091.
14. Ioannou, A. G.; Amos, R. D. Chem. Phys. Lett. 1997, 279, 17.
15. Nguyen, K. A.; Day, P. N.; Pachter, R. J. Chem. Phys. 1999, 110, 9135.
16. van Gisbergen, S. J. A.; Goeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. J. Phys. Chem. 1999, 103, 6835.
17. Baerends, E. J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; Osinga, V. P.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. .R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. ADF1999.
18. Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
19. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Comput. Phys. Commun. 1999, 118, 119.
20. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
21. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
22. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
23. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421.
24. Lembarki, A.; Rogemond, F.; Chermette, H. Phys. Rev. A 1995, 52, 3704.
25. Perdew, J. P. Electronic Structure of Solids '91, P. Ziesche, H. Eschrig; Akademie Verlag: Berlin, 1991, 1994.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
27. Gaussian98(Revision A.7), Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; 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, Inc., Pittsburgh, PA 1998.
28. Dunning, T. H., Jr.; Hay, P. J. Modern Theoretical Chemistry; Schaefer, H. F., III; Plenum: New York, 1976.
29. Wolfsberg, M.; Helmholz, L. J. Chem. Phys. 1952, 20, 837.
30. Stückl, A. C.; Daul, C.; Güdel, H. U. Int. J. Quantum Chem. 1997, 61, 579.
31. Johnson, I. W.; McGlynn, S. P. Chem. Phys. Lett. 1970, 7, 618.
32. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180.
33. Tozer, D. J.; Amos, R. D.; Handy, N. C.; Roos, B. O.; Serrano-Andrés, L. Mol. Phys. 1999, 97, 859.
34. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Chem. Phys. Lett. 1999, 302, 199.
35. Casida, M. E.; Casida, K. C.; Salahub, D. R. Int. J. Quantum Chem. 1996, 70, 933.
36. Holt, S. L.; Ballhausen, C. J. Theor. Chim. Acta 1967, 7, 313.
37. Kálman, A. J. Chem. Soc. 1971, A, 1857.
38. Palenik, G. J. Inorg. Chem. 1967, 6, 503.
39. Robbins, D. J.; Day, P. Mol. Phys. 1977, 34, 893.
40. Goursot, A.; Daul, C. in NATO ASI Series, Vol. C176, A. Veillard, Ed. (D. Reidel: Dordrecht, 1986), pp 199-208).
41. Dickson, R. M.; Ziegler, T. Int. J. Quantum Chem. 1996, 58, 681.
42. Ortner, M. H. J. Chem. Phys. 1961, 34, 556.
43. Muller, A.; Diemann, E.; Jorgensen, C. K. Struct. Bond. 1973, 14, 23.
44. Hope, E. G.; Jones, P. J.; Levason, W.; Ogden, J. S.; Tajok, M.; Turff, J. W. J. Chem. Soc., Dalton Trans., 1985, 1448.
45. Sohn, Y. S.; Hendrickson, D. N.; Gray, H. B. J. Am. Chem. Soc. 1971, 93, 3603.
46. Daul, C.; Güdel, H.-U.; Weber, J. J. Chem. Phys. 1993, 98, 4023.
47. Seiler, P.; Dunitz, J. D. Acta Crystallogr. 1980, B 36, 2946.
48. Chen, L. X.; Bowman, M. K.; Wang, Z.; Montano, P. A.; Norris, J. R. J. Phys. Chem. 1994, 98, 9457.
49. Field, C. N.; Green, J. C.; Mayer, M.; Nastuzov, V. A.; Rösch, N.; Siggel, M. R. F. Inorg. Chem. 1996, 35, 2504.
50. Levy, M.; Perdew, J. P.; Parr, R. G.; Balduz, J. L. Phys. Rev. Lett. 1982, 49, 1691.
51. Kleinman, L. Phys. Rev. B 1997, 50, 12042.
52. Perdew, J. P. Phys. Rev. B 1997, 56, 16021.
53. Kleinman, L. Phys. Rev. B 1997, 56, 16029.
54. Casida, M. E. Phys. Rev A 1999, 59, 4694.
55. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
56. Haaland, A. Acc. Chem. Res. 1979, 12, 415.