Ab initio calculations of fundamental frequencies for isomeric difluorobenzenes
Document Type
Article
Publication Date
1-1-1987
Abstract
Ab initio computations of harmonic frequencies for the three isomeric difluorobenzenes have been carried out using the MO technique with split valence 3–21 G basis set. The computed frequencies have been compared with the experimental frequencies. The computed frequencies have been scaled with empirical scale factors in order to correct for the systematic errors originating in the limitations of the theoretical model. It was found necessary to use different scaling factors for the planar and non-planar modes. © 1981, Indian Academy of Sciences. All rights reserved.
Identifier
82555174179 (Scopus)
Publication Title
Proceedings of the Indian Academy of Sciences Chemical Sciences
External Full Text Location
https://doi.org/10.1007/BF02880899
e-ISSN
09737103
ISSN
03700089
First Page
159
Last Page
166
Issue
3
Volume
99
Recommended Citation
Singh, O. P.; Yadav, J. S.; and Yadav, R. A., "Ab initio calculations of fundamental frequencies for isomeric difluorobenzenes" (1987). Faculty Publications. 20995.
https://digitalcommons.njit.edu/fac_pubs/20995
