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Ab initio computation of force constants. V. The theoretical anharmonic force fields and vibrational frequencies of methyl fluoride and methyl chloride

✍ Scribed by Schlegel, H. Bernhard


Book ID
120060185
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
611 KB
Volume
67
Category
Article
ISSN
0021-9606

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## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__‐ and __trans__‐thiolformic acid are studied __ab initio__ in the 4‐31G basis set. An extensive comparison is made between changes in diagonal and off‐diagonal quadratic and cubic force