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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Entropies of Condensed Phases and Complex Systems - A First Principles Approach (Hardcover, 2011 ed.)
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Entropies of Condensed Phases and Complex Systems - A First Principles Approach (Hardcover, 2011 ed.)
Series: Springer Theses
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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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