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

Journal of Chemical Physics (2016) 144(11)
DOI: 10.1063/1.4943865
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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.

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Baraban, J. H., Matthews, D. A., & Stanton, J. F. (2016). Communication: An accurate calculation of the S1 C2H2 cis - Trans isomerization barrier height. Journal of Chemical Physics, 144(11). https://doi.org/10.1063/1.4943865

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