Entropies of Condensed Phases and Complex Systems [recurso electrónico] : A First Principles Approach / by Christian Spickermann.
Tipo de material: TextoSeries Springer ThesesEditor: Berlin, Heidelberg : Springer Berlin Heidelberg, 2011Descripción: XVI, 225 p. online resourceTipo de contenido: text Tipo de medio: computer Tipo de portador: online resourceISBN: 9783642157363Tema(s): Chemistry | Chemistry -- Mathematics | Thermodynamics | Chemistry | Theoretical and Computational Chemistry | Statistical Physics, Dynamical Systems and Complexity | Thermodynamics | Math. Applications in ChemistryFormatos físicos adicionales: Printed edition:: Sin títuloClasificación CDD: 541.2 Clasificación LoC:QD450-801Recursos en línea: Libro electrónicoTipo de ítem | Biblioteca actual | Colección | Signatura | Copia número | Estado | Fecha de vencimiento | Código de barras |
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Libro Electrónico | Biblioteca Electrónica | Colección de Libros Electrónicos | QD450 -801 (Browse shelf(Abre debajo)) | 1 | No para préstamo | 375118-2001 |
Introduction -- From atomistic calculations to thermodynamic quantities -- Assessment of the rigid rotor harmonic oscillator model at increased -- Densities -- Liquid phase thermodynamics from the quantum cluster equilibrium -- model -- Phase transitions -- Outlook.
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.
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