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Minimax variational solution of the Dirac equation in molecular geometries

✍ Scribed by L. LaJohn; J.D. Talman

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 603 KB
Volume: 189
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85219-z

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✦ Synopsis

The problem of solving the single-particle Dirac equation variationally in the geometry of a diatomic molecule is studied using a minimax formulation of the problem. The lowest two states in Hz are considered, as well as the problem of the motion of an electron in the field of two nuclei with Z= 90. It is found that the minimax approach works satisfactorily, but that for the case of large Z, the basis set functions should be capable of representing the singular behavior of the wave function close to the nuclei.

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