State-Dependent Molecular Dynamics
AbstractThis 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
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Yang, C.-D.; Weng, H.-J. State-Dependent Molecular Dynamics. Molecules 2014, 19, 16122-16145.
Yang C-D, Weng H-J. State-Dependent Molecular Dynamics. Molecules. 2014; 19(10):16122-16145.Chicago/Turabian Style
Yang, Ciann-Dong; Weng, Hung-Jen. 2014. "State-Dependent Molecular Dynamics." Molecules 19, no. 10: 16122-16145.