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The effect of nuclear motion on berlin surfaces of a diatomic fragment in a polyatomic molecule
Author(s) -
GarcíaSucre M.,
Castells V.
Publication year - 2009
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.560360811
Subject(s) - polyatomic ion , diatomic molecule , molecule , fragment (logic) , excitation , atomic physics , wave function , physics , chemistry , quantum , binding energy , quantum mechanics , computer science , programming language
Nuclear coordinate scaling has been used to treat the problem of forces between two nuclei of a polyatomic molecule in such a way that all nuclei are quantum mechanically described throughout. The effect of nuclear motion on chemical binding is examined for different cases of vibrational excitation and shape of the electronic potential energy curves.