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A multi-dimensional microcanonical Monte Carlo study of S0 → T1 intersystem crossing of isocyanic acid

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A general formula for the multi-dimensional Monte Carlo microcanonical nonadiabatic rate constant expressed in configuration space is applied to calculate the rate of intersystem crossing (ISC) between the ground (S0) and first excited triplet (T1) states for isocyanic acid. One-, two- and three-dimensional potential energy surfaces are constructed by coupled-cluster single-double CCSD calculations, which are used for Monte Carlo sampling. The calculated S0→T1 ISC rate is in good agreement with experimental findings, which gives us a reason to believe that the multi-dimensional Monte Carlo microcanonical nonadiabatic rate theory is a very effective method for calculating nonadiabatic transition rate of a polyatomic molecule.

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Authors and Affiliations

  1. College of Chemistry, Beijing Normal University, Beijing, 100875, China

    Feng Zhang, WeiHai Fang & RuoZhuang Liu

  2. Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691, Stockholm, Sweden

    Feng Zhang & Yi Luo

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  1. Feng Zhang
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  2. WeiHai Fang
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  3. Yi Luo
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  4. RuoZhuang Liu
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Correspondence to WeiHai Fang.

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Supported by the National Natural Science Foundation of China (Grant No. 20720102038)

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Zhang, F., Fang, W., Luo, Y. et al. A multi-dimensional microcanonical Monte Carlo study of S0 → T1 intersystem crossing of isocyanic acid. Sci. China Ser. B-Chem. 52, 1885–1891 (2009). https://doi.org/10.1007/s11426-009-0259-9

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  • DOI: https://doi.org/10.1007/s11426-009-0259-9

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