The Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Methodological Aspects and Applications to Metal Complexes and Clusters

作者: N. Rösch , S. Krüger , M. Mayer , V.A. Nasluzov

DOI: 10.1016/S1380-7323(96)80096-3

关键词:

摘要:

参考文章(190)
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, R. E. Smalley, C 60 : Buckminsterfullerene Nature. ,vol. 318, pp. 162- 163 ,(1985) , 10.1038/318162A0
Brett I. Dunlap, Oliver D. Haeberlen, Notker Roesch, Asymmetric localization of titanium in carbon molecule (C28) The Journal of Physical Chemistry. ,vol. 96, pp. 9095- 9097 ,(1992) , 10.1021/J100202A003
F. Albert Cotton, Advanced Inorganic Chemistry ,(1999)
Kenneth G. Dyall, Peter R. Taylor, Knut Faegri, Harry Partridge, All-electron molecular Dirac-Hartree-Fock calculations - The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4 Journal of Chemical Physics. ,vol. 95, pp. 2583- 2594 ,(1991) , 10.1063/1.460911
M. V. Ramana, A. K. Rajagopal, Inhomogeneous Relativistic Electron Systems: A Density-Functional Formalism Advances in Chemical Physics. ,vol. 54, pp. 231- 302 ,(1981) , 10.1002/9780470142783.CH3
B.I. Dunlap, N. Rosch, The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems Advances in Quantum Chemistry. ,vol. 21, pp. 317- 339 ,(1990) , 10.1016/S0065-3276(08)60603-6
J-L Heully, Ingvar Lindgren, Eva Lindroth, Stig Lundqvist, A-M Martensson-Pendrill, None, Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure Journal of Physics B. ,vol. 19, pp. 2799- 2815 ,(1986) , 10.1088/0022-3700/19/18/011