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

• Main Author: Spickermann, Christian (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2011.
• Series: Springer Theses
• Subjects: Chemistry.; Chemometrics.; Chemistry, Physical and theoretical.; Thermodynamics.; Statistical physics.; Dynamical systems.; Theoretical and Computational Chemistry.; Statistical Physics, Dynamical Systems and Complexity.; Math. Applications in Chemistry.

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...

Table of Contents:

• 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.