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