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Více informací o knize Entropies of Condensed Phases and Complex Systems

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Anotace knihy

The prediction of 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, due to 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 especially problematic as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features, which provides a foundation 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 molecule concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.

Parametry knihy

Zařazení knihy Knihy v angličtině Mathematics & science Chemistry Physical chemistry

• Plný název: Entropies of Condensed Phases and Complex Systems
• Podnázev: A First Principles Approach
• Autor: Christian Spickermann
• Jazyk: Angličtina
• Vazba: Pevná
• Počet stran: 225
• EAN: 9783642157356
• ISBN: 3642157351
• ID: 01656624
• Nakladatelství: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
• Hmotnost: 580 g
• Rozměry: 235 × 155 × 18 mm
• Datum vydání: 13. January 2011

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