State-Dependent Molecular Dynamics

Molecules

Ciann-Dong Yang¹  Hung-Jen Weng² 

[1] Department of Aeronautics and Astronautics, National Cheng Kung University, Tainan 701, Taiwan; E-Mail

关键词: molecular dynamics;    state-dependent;    quantum Hamilton mechanics;    diatomic molecules;    Bohmian mechanics;   

DOI  :  10.3390/molecules191016122

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.