Stationary points on the S1 potential energy surface of C2H2
作者： John F. Stanton , Chang‐Ming Huang , Péter G. Szalay
DOI: 10.1063/1.468142
关键词: Computational chemistry 、 Chemical physics 、 Cis–trans isomerism 、 Excited state 、 Potential energy 、 Potential energy surface 、 Acetylene 、 Reaction coordinate 、 Photoexcitation 、 Chemistry 、 Activation energy
摘要: Recent theoretical developments that facilitate characterization of excited‐state potential energy surfaces are applied to study five stationary points on the S1 surface C2H2. Although previous calculations have focused acetylenic trans and cis forms, present research predicts vinylidene isomer is global minimum surface. However, a high activation barrier calculated for rearrangement suggests not likely be formed via photoexcitation ground‐state acetylene. The forms state shown interconvert along an in‐plane reaction coordinate with ∼4000 cm−1, value which significantly lower than usually assumed in spectroscopic analyses.
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