| 书目名称 | Entropies of Condensed Phases and Complex Systems | | 副标题 | A First Principles A | | 编辑 | Christian Spickermann | | 视频video | http://file.papertrans.cn/312/311857/311857.mp4 | | 概述 | Nominated by Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry Leipzig, Germany, for a Springer Theses Prize.Demonstrates how the systematic improvement of calculated thermodynamics is p | | 丛书名称 | Springer Theses | | 图书封面 |  | | 描述 | Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented re | | 出版日期 | Book 2011 | | 关键词 | Entropy calculations; First principles methods; Liquid phase thermodynamics; Liquid vapor phase transit | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-642-15736-3 | | isbn_softcover | 978-3-642-26678-2 | | isbn_ebook | 978-3-642-15736-3Series ISSN 2190-5053 Series E-ISSN 2190-5061 | | issn_series | 2190-5053 | | copyright | Springer-Verlag Berlin Heidelberg 2011 |
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