Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height
Journal Article
·
· Journal of Chemical Physics
- 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
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.
- Research Organization:
- Univ. of Texas, Austin, TX (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation, Houston, TX (United States); Arnold and Mabel Beckman Foundation, Irvine, CA (United States)
- Grant/Contract Number:
- FG02-07ER15884; F-1283
- OSTI ID:
- 1434580
- Alternate ID(s):
- OSTI ID: 1242311
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 11; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 19 works
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