| 书目名称 | Chemical Reactions |
| 副标题 | Basic Theory and Com |
| 编辑 | Antonio Laganà,Gregory A. Parker |
| 视频video | http://file.papertrans.cn/225/224401/224401.mp4 |
| 概述 | Masters level textbook including basic concepts and examples involved in higher complexity multi-scale simulations.Features simple test cases and problems to facilitate the learning process.Provides a |
| 丛书名称 | Theoretical Chemistry and Computational Modelling |
| 图书封面 |  |
| 描述 | This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. .Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors a |
| 出版日期 | Textbook 2018 |
| 关键词 | Theoretical Chemistry and Computational Modelling; European Chemistry Thematic Network Association; Eu |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-3-319-62356-6 |
| isbn_softcover | 978-3-319-87299-5 |
| isbn_ebook | 978-3-319-62356-6Series ISSN 2214-4714 Series E-ISSN 2214-4722 |
| issn_series | 2214-4714 |
| copyright | Springer International Publishing AG, part of Springer Nature 2018 |
|Archiver|手机版|小黑屋|
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