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Relativistic symmetry orbitals for the double groups C2v, C∞v, D∞h, and Oh (1978)

Rosén, Arne

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 13 (1978), S. 509-528

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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: Relativistic symmetry orbitals are given for molecular LCAO calculations for the double groups: C2v, C∞v, D∞h, and Oh (6-fold) coordination. The atomic orbitals used in the LCAO are of the four component form. A discussion of the comparison between nonre ativistic and relativistic molecular eigenvalues is presented.

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560130406

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