Published March 21, 2016 | Version v1
Journal article Metadata-only

Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height

Creators

  • 1. Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 (United States)
  • 2. Institute for Computational Engineering and Sciences (ICES), University of Texas at Austin, Austin, Texas 78712 (United States)
  • 3. Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712 (United States)

Description

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.

Additional details

Identifiers

DOI
10.1063/1.4943865;

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
144
Journal Issue
11
Journal Page Range
p. 111102-111102.2
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
49006274
Subject category
S97: MATHEMATICAL METHODS AND COMPUTING; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ACETYLENE; COMPUTER CALCULATIONS; ISOMERIZATION
Descriptors DEC
ALKYNES; CHEMICAL REACTIONS; HYDROCARBONS; ORGANIC COMPOUNDS

Optional Information

Notes
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