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Molecules 2014, 19(10), 16122-16145; doi:10.3390/molecules191016122

State-Dependent Molecular Dynamics

Department of Aeronautics and Astronautics, National Cheng Kung University, Tainan 701, Taiwan
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Received: 24 July 2014 / Revised: 4 September 2014 / Accepted: 17 September 2014 / Published: 9 October 2014
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Abstract

This paper proposes a new mixed quantum mechanics (QM)—molecular mechanics (MM) approach, where MM is replaced by quantum Hamilton mechanics (QHM), which inherits the modeling capability of MM, while preserving the state-dependent nature of QM. QHM, a single mechanics playing the roles of QM and MM simultaneously, will be employed here to derive the three-dimensional quantum dynamics of diatomic molecules. The resulting state-dependent molecular dynamics including vibration, rotation and spin are shown to completely agree with the QM description and well match the experimental vibration-rotation spectrum. QHM can be incorporated into the framework of a mixed quantum-classical Bohmian method to enable a trajectory interpretation of orbital-spin interaction and spin entanglement in molecular dynamics. View Full-Text
Keywords: molecular dynamics; state-dependent; quantum Hamilton mechanics; diatomic molecules; Bohmian mechanics molecular dynamics; state-dependent; quantum Hamilton mechanics; diatomic molecules; Bohmian mechanics
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Yang, C.-D.; Weng, H.-J. State-Dependent Molecular Dynamics. Molecules 2014, 19, 16122-16145.

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