Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory

Journal of Chemical Physics

Volumn 123, Issue 19, 2005, Pages

  Wang, Fan ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MATRIX; ELECTRONIC SPECTRA; EXCITATION ENERGY; TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY (TDDFT);

APPROXIMATION THEORY; CORRELATION THEORY; ELECTRIC EXCITATION; PLATINUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

ELECTRONIC STRUCTURE;

EID: 27744434427     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2104427     Document Type: Article

References (42)

1. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
2. M. E. Casida, in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Vol. 1, p. 155.
3. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
4. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
5. R. E. Stratmenn, G. E. Scuseria, and M. J. Frischer, J. Chem. Phys. 109, 8218 (1998).
6. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
7. A. Görling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer, and N. Rösch, J. Chem. Phys. 110, 2785 (1999).
8. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
9. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
10. P. Salek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002).
11. Z. Rinkevicius, I. Tunell, P. Salek, O. Vahtras, and H. Ågren, J. Chem. Phys. 119, 34 (2003).
12. P. Pyykkö, Chem. Rev. (Washington, D.C.) 88, 563 (1988).
13. D. Toffolli, M. Stener, and P. Decleva, Phys. Rev. A 66, 012501 (2002).
14. J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004).
15. F. Wang, T. Ziegler, E. van Lenthe, S. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 122, 204103 (2005).
16. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
17. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994).
18. C. van Wüllen, J. Chem. Phys. 109, 392 (1998).
19. F. Wang, G. Hong, and L. Li, Chem. Phys. Lett. 316, 318 (2000).
20. H. Eshrig and V. D. P. Servedio, J. Comput. Chem. 20, 23 (1999).
21. C. van Wüllen, J. Comput. Chem. 23, 779 (2002).
22. F. Wang and W. Liu, J. Chin. Chem. Soc. (Taipei) 50, 597 (2003).
23. 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).
24. E. van Lenthe (unpublished).
25. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
26. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191 (2004).
27. F. Wang and T. Ziegler, J. Chem. Phys. 122, 074109 (2005).
28. J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
29. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
30. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbgergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
31. A. G. Orpen and M. J. Quayle, J. Chem. Soc. Dalton Trans. 2001, 1601.
32. T. Ziegler, J. K. Nagle, J. G. Snijders, and E. J. Baerends, J. Am. Chem. Soc. 111, 5631 (1989).
33. D. G. Marsh and J. S. Miller, Inorg. Chem. 0020-1669 10.1021/ic50157a045 15, 720 (1976); J. S. Miller and D. G. Marsh, Inorg. Chem. 15, 2293 (1976).
34. D. G. Marsh and J. S. Miller, Inorg. Chem. 0020-1669 10.1021/ic50157a045 15, 720 (1976); J. S. Miller and D. G. Marsh, Inorg. Chem. 15, 2293 (1976).
35. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
36. L. G. Vanquickenborne and A. Ceulemans, Inorg. Chem. 20, 796 (1981).
37. R. P. Messmer, L. V. Interrante, and K. H. Johnson, J. Am. Chem. Soc. 96, 3847 (1974).
38. H. H. Patterson, J. J. Godfrey, and S. M. Khan, Inorg. Chem. 11, 2872 (1972).
39. H. Basch and H. B. Gray, Inorg. Chem. 6, 256 (1967).
40. W. R. Mason and H. B. Gray, J. Am. Chem. Soc. 90, 5721 (1969).
41. R. Kroening, R. M. Rush, D. S. Martin, Jr., and J. C. Clardy, Inorg. Chem. 13, 1366 (1974).
42. D. S. Martin, M. A. Tucher, and A. J. Kassman, Inorg. Chem. 4, 1682 (1965).