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Molecules 2014, 19(10), 16122-16145;

State-Dependent Molecular Dynamics

Department of Aeronautics and Astronautics, National Cheng Kung University, Tainan 701, Taiwan
Author to whom correspondence should be addressed.
Received: 24 July 2014 / Revised: 4 September 2014 / Accepted: 17 September 2014 / Published: 9 October 2014
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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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Yang, C.-D.; Weng, H.-J. State-Dependent Molecular Dynamics. Molecules 2014, 19, 16122-16145.

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