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:
-
[1]
; [2]
; [3]
- Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry
- Univ. of Texas, Austin, TX (United States). Inst. for Computational Engineering and Sciences (ICES)
- 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
- Free Publicly Accessible Full Text
- Accepted Manuscript (Publisher)
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1063/1.4943865