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Semiclassical nonadiabatic molecular dynamicstheory and simulation with and without classical trajectories /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Semiclassical nonadiabatic molecular dynamicsby Chaoyuan Zhu.
其他題名:	theory and simulation with and without classical trajectories /
作者:	Zhu, Chaoyuan.
出版者:	Singapore :Springer Nature Singapore :2024.
面頁冊數:	xi, 274 p. :ill. (chiefly col.), digital ;24 cm.
Contained By:	Springer Nature eBook
標題:	Molecular dynamics.
電子資源:	https://doi.org/10.1007/978-981-97-4296-7
ISBN:	9789819742967$q(electronic bk.)

Semiclassical nonadiabatic molecular dynamicstheory and simulation with and without classical trajectories /
Zhu, Chaoyuan.

Semiclassical nonadiabatic molecular dynamicstheory and simulation with and without classical trajectories /[electronic resource] :by Chaoyuan Zhu. - Singapore :Springer Nature Singapore :2024. - xi, 274 p. :ill. (chiefly col.), digital ;24 cm. - Challenges and advances in computational chemistry and physics,v. 382542-4483 ;. - Challenges and advances in computational chemistry and physics ;v.11.

Introduction -- Exact Semiclassical Mechanics -- Approximation Semiclassical Mechanics.

This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demonstrating interesting conical and intersystem-driven photochemical processes in complex systems targeting on large-scale ab initio direct nonadiabatic molecular dynamics. It also includes two chapters dealing with time-independent and time-dependent nonadiabatic molecular dynamics and clarifies the underline principle of Born-Oppenheimer approximation associated with coherence/decoherence quantum effects that have a wide range of applications in photochemistry and photophysics. This book is interesting and useful to a wide readership in the various fields of basic quantum chemistry and physics associated with large-scale excited-state simulation of nonadiabatic molecular dynamics and spectroscopy.

ISBN: 9789819742967$q(electronic bk.)

Standard No.: 10.1007/978-981-97-4296-7doiSubjects--Topical Terms:

194321
Molecular dynamics.

LC Class. No.: QD461

Dewey Class. No.: 541.394

Semiclassical nonadiabatic molecular dynamicstheory and simulation with and without classical trajectories /
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