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  • 1
    Electronic Resource
    Electronic Resource
    A correction to effective core potentials for transition metals (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 197-209 
    Details
    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: The correct description of energetic separations between atomic states arising from s2dn, s1dn+1, and dn+2 electronic configurations is known to be essential to treat transition metals. Effective core potentials calculations for first-row transition elements with an Ar core show important errors in these energies when compared with all-electron values. A procedure to eliminate errors while maintaining the formalism unaltered and retaining the ar core is proposed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390209
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