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.
Product Identifiers
Publisher
Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
ISBN-13
9783642266782
eBay Product ID (ePID)
148655240
Product Key Features
Author
Christian Spickermann
Publication Name
Entropies of Condensed Phases and Complex Systems: a First Principles Approach
Format
Paperback
Language
English
Subject
Chemistry, Mathematics, Physics
Publication Year
2013
Type
Textbook
Number of Pages
225 Pages
Dimensions
Item Height
235mm
Item Width
155mm
Item Weight
379g
Additional Product Features
Title_Author
Christian Spickermann
Series Title
Springer Theses
Country/Region of Manufacture
Germany
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