Spin-orbit coupling constants of transition metal atoms and ions in density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 361, Issue 1-3 SPEC. ISS, 1996, Pages 15-19

  Vijayakumar, M ^a,b   Gopinathan, M S ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY MADRAS   (India)

^b PONDICHERRY UNIVERSITY   (India)

Author keywords

Density functional theory; Local density functional; Spin orbit coupling constant; Transition metal atoms

Indexed keywords

EID: 0011577996     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04297-0     Document Type: Article

References (18)

1. C.W. Bauschlicher and S.R. Langhoff, Adv. Chem. Phys., 77 (1990) 103.
2. J.P. Desclaux, Comp. Phys. Commun., 9 (1975) 31.
3. D.R. Salahub, Adv. Chem. Phys., 69 (1987) 447.
4. R.D. Cowan, Theory of Atomic Structure and Spectra, University of California, Berkeley, 1981.
5. E.J. Baerends, J.G. Snijders, C.A. de Lange and G. Jonkers, in J.P. Dahl and J. Avery (Eds.), Local Density Approximations in Quantum Chemistry and Solid State Physics, Plenum, New York, 1984, p. 415.
6. J.H. Wood and A.M. Boring, Phys. Rev. B, 18 (1978) 2701.
7. M. Vijayakumar, N. Vaidehi and M.S. Gopinathan, Phys. Rev. A, 40 (1989) 6834.
8. M. Vijayakumar and M.S. Gopinathan, J. Chem. Phys., 97 (1992) 6639.
9. M. Vijayakumar and M.S. Gopinathan, Phys. Rev. A, 44 (1991) 2850.
10. M. Vijayakumar and M.S. Gopinathan, J. Chem. Phys., 98 (1993) 4009.
11. E.M. Spain and M.D. Morse, J. Chem. Phys., 97 (1992) 4641.
12. H.A. Bethe and E.E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms, Academic Press, New York, 1957.
13. R.D. Cowan and D.C. Griffin, J. Opt. Soc. Am., 66 (1976) 1010.
14. M. Vijayakumar, Ph.D. Thesis, Indian Institute of Technology, Madras, 1990.
15. J.P. Desclaux, At. Data Nucl. Data Tables, 12 (1973) 311.
16. [16a] CRC Handbook of Chemistry and Physics, 68th Edition, 1987-1988, CRC Press, Roca Baton, FL, 1987.
17. [16b] T.A. Carlson, Photoelectron and Auger Spectroscopy, Plenum, New York, 1975.
18. [16c] M. Gerloch, Orbitals, Terms and States, Wiley, Chichester, 1986.