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Scaled quantum mechanical study of vibrational force field for p ‐difluorobenzene and p ‐fluorotoluene
Author(s) -
Jarzęcki Andrzej A.,
Davidson Ernest R.,
Ju Quan,
Parmenter Charles S.
Publication year - 1999
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/(sici)1097-461x(1999)72:4<249::aid-qua7>3.0.co;2-g
Subject(s) - force field (fiction) , basis set , raman spectroscopy , ground state , density functional theory , infrared , chemistry , quantum , field (mathematics) , computational chemistry , atomic physics , physics , quantum mechanics , mathematics , pure mathematics
The ground‐state geometries, scaled quantum mechanical (SQM) quadratic force field, and infrared and Raman intensities of p ‐difluorobenzene and p ‐fluorotoluene have been determined from density functional theory, using the B3‐LYP hybrid functional and the 6‐31G* basis set. Based on these calculations, one b 2 u mode of p ‐difluorobenzene is reassigned. Possible reassignments of a few other, less certain, experimental bands are proposed. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 249–260, 1999