From Atomistic Calculations to Thermodynamic Quantities

  • Christian SpickermannEmail author
Part of the Springer Theses book series (Springer Theses)


This chapter gives a short summary of well-established as well as more recent pathways for extracting information about thermodynamic equilibrium quantities out of microscopic calculations, which are based on different approximations of quantum mechanics and as such only provide information about mechanical properties at first. The standard rigid rotor harmonic oscillator (rrho) model for the prediction of thermodynamic gas phase properties out of molecular quantities as well as its basis, the factorization of the N-particle partition function, will be revisited in detail along with a brief inspection of the different approximations this approach relies on. The quantum cluster equilibrium (qce) model will be exposed subsequently in terms of a van der Waals-like extension of the rrho approach for the thermodynamic treatment of condensed phases. In addition, several methods for computing thermodynamic equilibrium properties from molecular dynamics (md) simulations will be covered as well.


Partition Function Free Energy Change Hamilton Operator Interparticle Interaction Single Particle State 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  1. 1.Chair II of Inorganic ChemistryRuhr-University Bochum, Organometallics and MaterialsBochumGermany

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