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Fundamental Vibrational Frequencies and Spectroscopic Constants of cis - and trans -HOCS, HSCO, and Isotopologues via Quartic Force Fields

✍ Scribed by Fortenberry, Ryan C.; Huang, Xinchuan; McCarthy, Michael C.; Crawford, T. Daniel; Lee, Timothy J.

Book ID
126789528
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
500 KB
Volume
118
Category
Article
ISSN
0022-3654

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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