Entropies of Condensed Phases and Complex Systems A First Principles Approach /

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 appli...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Spickermann, Christian (Autor)
Autor Corporativo: SpringerLink (Online service)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2011.
Edición:1st ed. 2011.
Colección:Springer Theses, Recognizing Outstanding Ph.D. Research,
Temas:
Chemistry, Physical and theoretical.
System theory.
Thermodynamics.
Chemometrics.
Mathematical physics.
Theoretical Chemistry.
Complex Systems.
Mathematical Applications in Chemistry.
Theoretical, Mathematical and Computational Physics.
Acceso en línea:Texto Completo
Tabla de Contenidos:
  • 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.

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