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Title: Communication: An accurate calculation of the S 1 C 2H 2 cis-trans isomerization barrier height

In this study, a high level ab initio calculation of the cis-trans isomerization barrier height in the first excited singlet electronic state of acetylene is found to agree very well with a recent experimental determination.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [3]
  1. Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry
  2. Univ. of Texas, Austin, TX (United States). Inst. for Computational Engineering and Sciences (ICES)
  3. Univ. of Texas, Austin, TX (United States). Dept. of Chemistry and Biochemistry
Publication Date:
Grant/Contract Number:
FG02-07ER15884; F-1283
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 11; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Texas, Austin, TX (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation, Houston, TX (United States); Arnold and Mabel Beckman Foundation, Irvine, CA (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Vibrational Spectroscopy; Isomerization; Ab initio calculations; Height Measurements; Electron Spectroscopy; Set Theory; Activation Energies; Manifolds; Transition State Theory; Vibrational States
OSTI Identifier:
1434580
Alternate Identifier(s):
OSTI ID: 1242311