Understanding mode-specific dynamics in the local mode representation

Physical Chemistry Chemical Physics : PCCP
Hongwei Song, Minghui Yang

Abstract

Mode specificity is a main characteristic of transition state control of reaction dynamics. The normal mode representation has been widely employed to describe the mode specificity in elementary chemical reactions. However, spectroscopists have demonstrated that the local mode representation has advantages in analyzing the overtone and combination band spectra. In this work, the mode-specific reaction dynamics between the hydrogen atom and the molecules H2S and H2O is studied using a full-dimensional quantum scattering model in the (2 + 1) Radau-Jacobi coordinates. The mode specificities in the reactions that violates our physical intuition in the normal mode representation are well rationalized in the local mode representation. The energy flow between different XH bonds resulting from the intramolecular interaction and/or intermolecular interaction is unveiled, together with its impacts on dynamics of the abstraction and exchange reactions.

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Citations

Oct 28, 2019·Physical Chemistry Chemical Physics : PCCP·Rui ZhengHongwei Song
Oct 12, 2018·Physical Chemistry Chemical Physics : PCCP·Leilei PingMinghui Yang
Aug 15, 2018·The Journal of Physical Chemistry. a·Leilei PingMinghui Yang
Dec 1, 2020·The Journal of Physical Chemistry. a·Rong XinMinghui Yang
Sep 25, 2020·The Journal of Physical Chemistry Letters·Jun LiHua Guo

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