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Atomic Xα calculations based on EHFS(α) = Eexp (1980)

Tseng, T. J. ; Hong, S. H. ; Whitehead, M. A.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 1 (1980), S. 88-93

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Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The total energies and one-electron energies for first- and second-row atoms were calculated by using the Hartree-Fock and the Hartree-Fock-Slater Hamiltonian with Xα orbitals, ui(αexp); α was parametrized from EHFS(αexp) = Eexp. The EHF(αexp) total energies are always higher than the Hartree-Fock energies for the atoms. The relation of the calculated ionization potential to the experimental ionization potential depends on the α used to define ui(α), αexp, or αHF.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540010112

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