On the evaluation of the integral 〈pu|∂/∂ν|s〉 occurring in covalency reduction factor

Explicit expressions for integrals of the form 〈pu|∂/∂ν|s〉 occurring in expression of covalence reduction factors, introduced by Stevens and Tinkham, have been derived for various types of atomic functions. Numerical values of the integral for some common ligands are given. Misconceptions regarding...

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Veröffentlicht in:	International journal of quantum chemistry 1985-12, Vol.28 (6), p.723-729
Hauptverfasser:	Jaiswal, P. S., Lahiry, S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Other techniques and industries Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	Explicit expressions for integrals of the form 〈pu\|∂/∂ν\|s〉 occurring in expression of covalence reduction factors, introduced by Stevens and Tinkham, have been derived for various types of atomic functions. Numerical values of the integral for some common ligands are given. Misconceptions regarding the sign and the magnitude of this integral existing in the literature have been clarified.
ISSN:	0020-7608 1097-461X
DOI:	10.1002/qua.560280607