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Springer Theses

Entropies of Condensed Phases and Complex Systems

A First Principles Approach

Authors: Spickermann, Christian

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  • Increases our understanding of the nature of condensed phase thermodynamics
  • Shows how the systematic improvement of calculated thermodynamics is possible using highly accurate quantum chemical data
  • Nominated for a Springer Theses Prize by the Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry, Leipzig
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  • ISBN 978-3-642-15736-3
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Hardcover $149.99
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Softcover $119.99
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About this book

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 results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.

Table of contents (7 chapters)

Table of contents (7 chapters)

Buy this book

eBook $89.00
price for USA in USD
  • ISBN 978-3-642-15736-3
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $149.99
price for USA in USD
Softcover $119.99
price for USA in USD
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Bibliographic Information

Bibliographic Information
Book Title
Entropies of Condensed Phases and Complex Systems
Book Subtitle
A First Principles Approach
Authors
Series Title
Springer Theses
Copyright
2011
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-15736-3
DOI
10.1007/978-3-642-15736-3
Hardcover ISBN
978-3-642-15735-6
Softcover ISBN
978-3-642-26678-2
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XVI, 225
Topics