Density functional study of zero-field splitting

Polyhedron

Volumn 24, Issue 16-17, 2005, Pages 2238-2241

  Takeda, Ryo ^a   Mitsuo, Shoji ^a   Yamanaka, Shusuke ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Density functional theory; Single molecule magnets; Spin orbit coupling; Zero field splitting

Indexed keywords

MOLECULES;

CARBENES; DENSITY-FUNCTIONAL STUDY; DENSITY-FUNCTIONAL-THEORY; SINGLE-MOLECULE MAGNET; SPIN-ORBIT COUPLINGS; ZERO-FIELD SPLITTING PARAMETERS; ZERO-FIELD SPLITTINGS;

DENSITY FUNCTIONAL THEORY;

EID: 27644441502     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2005.03.087     Document Type: Conference Paper

References (14)

1. Bernd A. Hess, and Robert J. Buenker Chem. Phys. 71 1982 79
2. Josef Michl J. Am. Chem. Soc. 118 1996 3568
3. Zdenek Havlas, and Josef Michl Theochem 398-399 1997 281
4. Zdenek Havlas, John W. Downing, and Josef Michl J. Phys. Chem. 102 1998 5681
5. O. Vahtras, O. Loboda, B. Minaev, H. Ågren, and K. Ruud Chem. Phys. 279 2002 133
6. O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig, H. Ågren, K. Ruud, and D. Jonsson Chem. Phys. 286 2003 127
7. M.R. Pederson, and S.N. Khanna Phys. Rev. B 60 1999 9566
8. Jens Kortus, Mark R. Pederson, Tunna Baruah, N. Bernstein, and C.S. Hellberg Polyhedron 22 2003 1871
9. B.F. Minaev Izv. Vyssh. Uchebn. Zaved. Fiz. 5 1971 93
10. B.F. Minaev Izv. Vyssh. Uchebn. Zaved. Fiz. 8 1971 118
11. Hiroki Oshio, Masayuki Nihei, Ayano Yoshida, Hiroyuki Nojiri, Motohiro Nakano, Akira Yamaguchi, Yoshitomo Karaki, and Hidehiko Ishimoto Chem. Eur. J. 11 2005 843
12. J. Del Bene, and H.H. Jaffe J. Chem. Phys. 48 1968 1807
13. Axel D. Becke J. Chem. Phys. 98 1993 5648
14. T.H. Dunning Jr. J. Chem. Phys. 53 1970 2823