Vijayakumar, M. ; Gopinathan, M. S. (1996) Spin-orbit coupling constants of transition metal atoms and ions in density functional theory Journal of Molecular Structure: Theochem, 361 (1-3). pp. 15-19. ISSN 0166-1280
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/016612...
Related URL: http://dx.doi.org/10.1016/0166-1280(95)04297-0
Abstract
Spin-orbit coupling constants for various orbitals of first-, second- and third-row transition metal atoms and ions have been calculated using a quasi-relativistic density functional method reported earlier by us. Our results are comparable with the fully relativistic Dirac-Hartree-Fock method and with available experimental values.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Density Functional Theory; Local Density Functional; Spin-orbit Coupling Constant; Transition Metal Atoms |
| ID Code: | 15173 |
| Deposited On: | 13 Nov 2010 06:35 |
| Last Modified: | 02 Jun 2011 06:42 |
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