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On the evaluation of the integral 〈 p u |∂/∂ν| s 〉 occurring in covalency reduction factor
Author(s) -
Jaiswal P. S.,
Lahiry S.
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280607
Subject(s) - sign (mathematics) , reduction (mathematics) , mathematics , expression (computer science) , pure mathematics , computational chemistry , mathematical physics , physics , chemistry , quantum mechanics , mathematical analysis , computer science , geometry , programming language
Abstract Explicit expressions for integrals of the form 〈 p u |∂/∂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.