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Understanding mode-specific dynamics in the local mode representation

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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.

Graphical abstract: Understanding mode-specific dynamics in the local mode representation

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Publication details

The article was received on 22 May 2018, accepted on 10 Jul 2018 and first published on 10 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03240H
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Understanding mode-specific dynamics in the local mode representation

    H. Song and M. Yang, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP03240H

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