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Updated: Mar 2, 2026

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7原子分子反応の量子動力学的記述：OH + CHD3への応用

Zhaojun Zhang¹, Fabien Gatti², Dong H Zhang^1,3

¹State Key Laboratory of Chemical Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P.R. China.

Journal of chemical theory and computation

|February 28, 2026

Abstract:

High-dimensional quantum dynamics theoretical studies of polyatomic molecules are extremely challenging due to the exponential scaling of the required basis set size with system dimensionality. Here, we report a novel C_3v model for treating CZ₃-type molecules, which can be widely applied to polyatomic reactions involving methane-like species. By substantially reducing the angular momentum coupling basis functions, this model effectively decreases both the number of basis functions and the computational time for quantum dynamics simulations. The results for OH + CHD₃ reactions demonstrate the reliability and applicability of the method. They also confirm the applicability of the Polanyi rules to this reaction. This study extends the boundaries of quantum dynamics investigations on elementary reactions and provides critical insights for developing precise quantum and classical theories capable of treating reactions with even more atoms.

キーワード:

量子動力学多原子分子化学反応計算化学 OH + CHD3

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