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dc.contributor.authorNakamura, Hirokien_US
dc.contributor.authorNanbu, Shinkohen_US
dc.contributor.authorTeranishi, Yoshiakien_US
dc.contributor.authorOhta, Ayumien_US
dc.date.accessioned2017-04-21T06:55:13Z-
dc.date.available2017-04-21T06:55:13Z-
dc.date.issued2016-05-02en_US
dc.identifier.issn1463-9076en_US
dc.identifier.urihttp://dx.doi.org/10.1039/c5cp07655ben_US
dc.identifier.urihttp://hdl.handle.net/11536/133784-
dc.description.abstractVarious 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.en_US
dc.language.isoen_USen_US
dc.titleDevelopment of semiclassical molecular dynamics simulation methoden_US
dc.identifier.doi10.1039/c5cp07655ben_US
dc.identifier.journalPHYSICAL CHEMISTRY CHEMICAL PHYSICSen_US
dc.citation.volume18en_US
dc.citation.issue17en_US
dc.citation.spage11972en_US
dc.citation.epage11985en_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000375623100043en_US
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