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Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads

✍ Scribed by Demaison, J.; Herman, M.; Liévin, J.


Book ID
121682934
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
289 KB
Volume
126
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