Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

Chemical Physics Letters

Volumn 416, Issue 1-3, 2005, Pages 56-63

  Fronzoni, G ^a,b   Stener, M ^a,b   Decleva, P ^a,b   Wang, F ^c   Ziegler, T ^c   Van Lenthe, E ^d   Baerends, E J ^d  

^a UNIVERSITY OF TRIESTE   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITY OF CALGARY   (Canada)

^d VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; ELECTRONS; TITANIUM COMPOUNDS;

ASYMPTOTIC BEHAVIOUR; RELATIVISTIC APPROXIMATION; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

PROBABILITY DENSITY FUNCTION;

EID: 33644521712     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.09.030     Document Type: Article

References (18)

1. P. Decleva, G. Fronzoni, A. Lisini, and M. Stener Chem. Phys. 186 1994 1
2. M. Stener, G. Fronzoni, and M. de Simone Chem. Phys. Lett. 373 2003 115
3. G. Fronzoni, M. Stener, A. Reduce, and P. Decleva J. Phys. Chem. A 108 2004 8467
4. M. Stener, G. Fronzoni, and R. De Francesco Chem. Phys. 309 2005 49
5. G. Fronzoni, R. De Francesco, and M. Stener J. Phys. Chem. B 109 2005 10332
6. G. Fronzoni, M. Coreno, M. de Simone, P. Franceschi, C. Furlani, S. Furlan, K.C. Prince, M. Stener, and P. Decleva Phys. Chem. Chem. Phys. 5 2003 2758
7. F. Wang, T. Ziegler, E. van Lenthe, S. van Gisbergen, and E.J. Baerends J. Chem. Phys. 122 2005 204103
8. F.M.F. de Groot, Z.W. Hu, M.F. Lopez, G. Kaindl, F. Guillot, and M. Tronc J. Chem. Phys. 101 1994 6570
9. M.E. Casida D.P. Chong Recent Advances in Density-Functional Methods 1995 World Scientific Singapore 155
10. F. Wang, and T. Ziegler J. Chem. Phys. 121 2004 12191
11. P.H.T. Philipsen, E. van Lenthe, J.G. Snijders, and E.J. Baerends Phys. Rev. B 56 1997 13556
12. S.J.A. van Gisbergen, J.G. Snijders, and E.J. Baerends J. Chem. Phys. 118 1999 119
13. D. Toffoli, M. Stener, G. Fronzoni, and P. Decleva Chem. Phys. 276 2002 25
14. V.P. Osinga, B.C. Oostenbrink, E. van Lenthe, C.F. Guerra, and E.J. Baerends Chem. Phys. 284 2002 565
15. E. van Lenthe, and E.J. Baerends J. Comput. Chem. 24 2003 1142
16. R. van Leeuwen, and E.J. Baerends Phys. Rev. A 49 1994 2421
17. P.R.T. Schipper, O.V. Gritsenko, S.J.A. van Gisbergen, and E.J. Baerends J. Chem. Phys. 112 2000 1344
18. A.T. Wen, and A.P. Hitchcock Can. J. Chem. 71 1993 1632