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

Authors
  • Ryan C, Fortenberry
  • Xinchuan Huang
  • Michael C, Mccarthy
  • Daniel, Crawford
  • Timothy J, Lee
Type
Published Article
Journal
The Journal of Physical Chemistry B
Publisher
American Chemical Society
Publication Date
Apr 02, 2014
Volume
118
Issue
24
Pages
6498–6510
Source
SETI Institute
License
Unknown

Abstract

Highly accurate, coupled-cluster-based quartic force fields (QFFs) have been employed recently to provide spectroscopic reference for a myriad of molecules. Here, we are extending the same approach to provide vibrational and rotational spectroscopic reference data for the sulfur analogues of HOCO, HSCO, and HOCS, in both the cis and trans conformations as well as the D and 34S isotopologues of each system. The resulting energies corroborate previous computations showing that trans-HSCO is the lowest- ...

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