00000cmm a22000004i 4500 UP-99796217611094924 Buklod 20140129093407.0 m go j cr |n |||auu|a 110117s2011 xx u | eng d 9783642157363 (eBook) (iLib)UPD-00212404288 DML eng DMLUC QC 318 E57 S65 2011eb Spickermann, Christian Entropies of condensed phases and complex systems [electronic resource] a first principles approach Christian Spickermann. Berlin Heidelberg New York Springer c2011. 1 online resource (xvi, 225 p.) 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. IP-based subscription, access limited to within on-campus computer network. Access via Electronic Resources of the UPD University Library Website. 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. Electronic reproduction. New York Springerlink 2011. Available via World Wide Web through SpringerLink. Entropy. Condensed matter. Complex compounds. Electronic books. SpringerLink (Online service). Available for the University of the Philippines Diliman via SpringerLink. Click here to access http://link.springer.com/book/10.1007/978-3-642-15736-3 (viewed 5 June 2014) FO Monograph UPD DMLR Electronic Resource