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Digitale Medien

Why is there a molecular relativistic effect? (1984)

Katriel, J. ; Feller, D. ; Davidson, E. R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 489-495

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The almost exclusive association of the molecular geometry dependence of the relativistic correction with the valence orbital contribution to the mass-velocity and Darwin terms is investigated using SCF and MCSCF wavefunctions. The requirement of orthogonality of the valence orbitals to the core orbitals is confirmed to be the mechanism responsible for the increase in (the absolute value of) relativistic energy upon decrease of the internuclear distance. Certain “fingerprint”-type features of the valence relativistic correction, revealing the identity of the particular core orbital giving rise to it, are identified.

Zusätzliches Material: 3 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560260407

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