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Kinetic energy analysis of atomic multiplets (1996)

Koga, Toshikatsu ; Thakkar, Ajit J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 89-94

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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: A kinetic energy analysis of total energy differences in 115 atomic multiplet states is presented. We show by numerical restricted Hartree - Fock calculations that there is a reasonably accurate linear relationship between the kinetic energy of the electrons in open subshells and the total energy within a manifold of states arising from the same spn or s2pn (n = 2,3,4) electron configuration in main-group atoms. © 1996 John Wiley & Sons, Inc.

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

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