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Molecular orbital studies of vibrational frequencies
Author(s) -
Pople J. A.,
Schlegel H. B.,
Krishnan R.,
Defrees D. J.,
Binkley J. S.,
Frisch M. J.,
Whiteside R. A.,
Hout R. F.,
Hehre W. J.
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.560200829
Subject(s) - force constant , ab initio , molecular orbital , computation , deuterium , valence (chemistry) , computational chemistry , molecule , harmonic , chemistry , atomic physics , molecular physics , physics , quantum mechanics , computer science , algorithm
Abstract Molecular orbital techniques for the ab initio computation of harmonic force constants are reviewed. Extensive applications with the split‐valence 3‐21G basis are described and a systematic comparison between theoretical and experimental frequencies is undertaken. The 3‐21G force constants are permanently stored on a disk file and may be used to predict frequencies for isotopically substituted species. Applications are made to some deuterated molecules.