THEORY AND APPLICATION OF QUANTUM MOLECULAR DYNAMICS
THEORY AND APPLICATION OF QUANTUM MOLECULAR DYNAMICS
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DOI：
10.1142/3713
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发表时间：
1999-02
期刊：
影响因子：
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通讯作者：
J. H. Zhang
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文献类型：
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作者：
J. H. Zhang
本书详细介绍了用于处理小分子系统反应动力学的现代量子理论。其主要重点是最近发展的成功的量子动力学理论和计算方法，用于研究分子反应散射过程，并详细给出了气相和气体表面的许多基准化学反应系统的具体应用。与传统的物理学碰撞书籍侧重于非反应散射的抽象理论相比，本书涉及现代反应或重排散射理论的发展和应用，并且以反应散射理论的发展与其在实际分子反应的实际应用中的计算方面紧密结合的方式编写。本书包括计算分子振动态的方法、散射的基本量子理论（非反应性和反应性）、反应性散射的现代时间无关计算方法、反应性散射的一般时间相关波包方法、化学反应动力学理论、分子碎裂动力学、量子力学的半经典描述以及一些有用的附录等主题。 读者不仅可以从基本散射理论中了解分子反应动力学，而且可以在实际应用中利用所提供的计算方法。它应该有利于化学物理领域的研究生和研究人员。
This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the application of the modern reactive or rearrangement scattering theory, and is written in a fashion in which the development of the reactive scattering theory is closely coupled with its computational aspects for practical applications for realistic molecular reactions. The volume includes such topics as methods for calculating rovibrational states of molecules, fundamental quantum theory for scattering (nonreactive and reactive), modern time-independent computational methods for reactive scattering, general time-dependent wave packet methods for reactive scattering, dynamics theory of chemical reactions, dynamics of molecular fragmentation, semiclassical description of quantum mechanics, and also some useful appendices.The book is intended for the reader to not only understand the molecular reaction dynamics from the fundamental scattering theory, but also utilize the provided computational methodologies in their practical applications. It should benefit graduate students and researchers in the field of chemical physics.