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

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

doi:https://doi.org/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

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	American 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

All Science Journal Classification (ASJC) codes

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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doi = "https://doi.org/10.1063/1.4943865",

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AU - Matthews, Devin A.

AU - Stanton, John F.

PY - 2016/3/21

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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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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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M1 - 111102

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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