ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A molecular one-electron Dirac equation is derived by variation of a total energy density functional, whereby the one-electron energies are ascribed a physical meaning. The multiple scattering formalism for molecular systems is relativistically generalized for the determination of molecular four-component spinors. Optimal spinors and one-electron energies for a finite basis set are derived by variation of a functional. The form of the secular equation is very similar to the nonrelativistic form. Using scattering theory, the quantities appearing in the secular equation are interpreted.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100303
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