標題: Development of semiclassical molecular dynamics simulation method
作者: Nakamura, Hiroki
Nanbu, Shinkoh
Teranishi, Yoshiaki
Ohta, Ayumi
應用化學系分子科學碩博班
Institute of Molecular science
公開日期: 2-五月-2016
摘要: Various quantum mechanical effects such as nonadiabatic transitions, quantum mechanical tunneling and coherence play crucial roles in a variety of chemical and biological systems. In this paper, we propose a method to incorporate tunneling effects into the molecular dynamics (MD) method, which is purely based on classical mechanics. Caustics, which define the boundary between classically allowed and forbidden regions, are detected along classical trajectories and the optimal tunneling path with minimum action is determined by starting from each appropriate caustic. The real phase associated with tunneling can also be estimated. Numerical demonstration with use of a simple collinear chemical reaction O + HCl -> OH + Cl is presented in order to help the reader to well comprehend the method proposed here. Generalization to the on-the-fly ab initio version is rather straightforward. By treating the nonadiabatic transitions at conical intersections by the Zhu-Nakamura theory, new semiclassical MD methods can be developed.
URI: http://dx.doi.org/10.1039/c5cp07655b
http://hdl.handle.net/11536/133784
ISSN: 1463-9076
DOI: 10.1039/c5cp07655b
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 18
Issue: 17
起始頁: 11972
結束頁: 11985
顯示於類別:期刊論文