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Relation of the force constant of a bond to the electric field at a nucleus
Author(s) -
McDowell Sean A. C.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199710)18:13<1664::aid-jcc8>3.0.co;2-p
Subject(s) - diatomic molecule , constant (computer programming) , electric field , force constant , molecule , chemistry , force field (fiction) , field (mathematics) , bond length , basis (linear algebra) , computational chemistry , atomic physics , nucleus , physics , quantum mechanics , mathematics , geometry , pure mathematics , computer science , programming language , biology , microbiology and biotechnology
The change in the electric field at a nucleus in a molecule due to bond stretch is related to the force constant of the stretched bond. The validity of this relationship using approximate wave functions at the SCF and MP2 levels of theory is tested for the diatomic molecules H 2 , HF, CO, and N 2 . The effect of basis set variation on H 2 is also investigated. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1664–1667, 1997