Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height
Abstract
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];
- 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:
- 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)
- OSTI Identifier:
- 1434580
- Alternate Identifier(s):
- OSTI ID: 1242311
- Grant/Contract Number:
- FG02-07ER15884; F-1283
- Resource 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)
- 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
Citation Formats
Baraban, Joshua H., Matthews, Devin A., and Stanton, John F. Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height. United States: N. p., 2016.
Web. doi:10.1063/1.4943865.
Baraban, Joshua H., Matthews, Devin A., & Stanton, John F. Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height. United States. https://doi.org/10.1063/1.4943865
Baraban, Joshua H., Matthews, Devin A., and Stanton, John F. Wed .
"Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height". United States. https://doi.org/10.1063/1.4943865. https://www.osti.gov/servlets/purl/1434580.
@article{osti_1434580,
title = {Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height},
author = {Baraban, Joshua H. and Matthews, Devin A. and Stanton, John F.},
abstractNote = {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.},
doi = {10.1063/1.4943865},
journal = {Journal of Chemical Physics},
number = 11,
volume = 144,
place = {United States},
year = {2016},
month = {3}
}
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