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

Joshua H. Baraban; Devin A. Matthews; John F. Stanton

doi:10.1063/1.4943865

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

Joshua H. Baraban, Devin A. Matthews, John F. Stanton

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

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.

Original language	English
Article number	111102
Journal	Journal of Chemical Physics
Volume	144
Issue number	11
DOIs	https://doi.org/10.1063/1.4943865
State	Published - 21 Mar 2016
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Communication: An accurate calculation of the S1 C2H2 cis - Trans isomerization barrier height",

abstract = "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.",

author = "Baraban, {Joshua H.} and Matthews, {Devin A.} and Stanton, {John F.}",

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year = "2016",

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journal = "Journal of Chemical Physics",

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T2 - An accurate calculation of the S1 C2H2 cis - Trans isomerization barrier height

AU - Baraban, Joshua H.

AU - Matthews, Devin A.

AU - Stanton, John F.

PY - 2016/3/21

Y1 - 2016/3/21

N2 - 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.

AB - 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.

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DO - 10.1063/1.4943865

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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

Abstract

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