skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Communication: An accurate calculation of the S 1 C 2H 2 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:
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:
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. doi: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. doi: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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Anharmonic force fields of cis - and trans -S 1 C 2 H 2
journal, July 2012


The à 1 A u state of acetylene: ungerade vibrational levels in the region 45,800–46,550 cm −1
journal, July 2012


New vibrational assignments in the Ā 1 A u -[Xtilde] 1 Σ + g electronic transition of acetylene, C 2 H 2 : the v′ 1 frequency
journal, February 2003


Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
journal, November 2004

  • Kállay, Mihály; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 121, Issue 19
  • DOI: 10.1063/1.1805494

Stationary points on the S 1 potential energy surface of C 2 H 2
journal, July 1994

  • Stanton, John F.; Huang, Chang‐Ming; Szalay, Péter G.
  • The Journal of Chemical Physics, Vol. 101, Issue 1
  • DOI: 10.1063/1.468142

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms
journal, April 1987

  • Almlöf, Jan; Taylor, Peter R.
  • The Journal of Chemical Physics, Vol. 86, Issue 7
  • DOI: 10.1063/1.451917

Cis-trans isomerization in the S 1 state of acetylene: Identification of cis-well vibrational levels
journal, June 2011

  • Merer, Anthony J.; Steeves, Adam H.; Baraban, Joshua H.
  • The Journal of Chemical Physics, Vol. 134, Issue 24
  • DOI: 10.1063/1.3599091

Laser-Induced Fluorescence Study of the S 1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination
journal, September 2013

  • Jiang, Jun; Baraban, Joshua H.; Park, G. Barratt
  • The Journal of Physical Chemistry A, Vol. 117, Issue 50
  • DOI: 10.1021/jp407755m

Spectroscopic characterization of isomerization transition states
journal, December 2015


Reduced dimension rovibrational variational calculations of the S 1 state of C 2 H 2 . II. The S 1 rovibrational manifold and the effects of isomerization
journal, January 2014

  • Changala, P. Bryan; Baraban, Joshua H.; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 140, Issue 2
  • DOI: 10.1063/1.4859876

A theoretical study of the photodissociation of acetylene in its lowest excited singlet state
journal, December 1989


Reduced dimension discrete variable representation study of cis–trans isomerization in the S 1 state of C 2 H 2
journal, June 2011

  • Baraban, J. H.; Beck, A. R.; Steeves, A. H.
  • The Journal of Chemical Physics, Vol. 134, Issue 24
  • DOI: 10.1063/1.3570823

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
journal, February 2015

  • Matthews, Devin A.; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907278