000			03297nam a22004815i 4500
001			978-3-642-15736-3
003			DE-He213
005			20140220083747.0
007			cr nn 008mamaa
008			110117s2011 gw | s |||| 0|eng d
020			_a9783642157363 _9978-3-642-15736-3
024	7		_a10.1007/978-3-642-15736-3 _2doi
050		4	_aQD450-801
072		7	_aPNRP _2bicssc
072		7	_aSCI013050 _2bisacsh
082	0	4	_a541.2 _223
100	1		_aSpickermann, Christian. _eauthor.
245	1	0	_aEntropies of Condensed Phases and Complex Systems _h[electronic resource] : _bA First Principles Approach / _cby Christian Spickermann.
264		1	_aBerlin, Heidelberg : _bSpringer Berlin Heidelberg, _c2011.
300			_aXVI, 225 p. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aSpringer Theses
505	0		_aIntroduction -- 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.
520			_aPredicting 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.
650		0	_aChemistry.
650		0	_aChemistry _xMathematics.
650		0	_aThermodynamics.
650	1	4	_aChemistry.
650	2	4	_aTheoretical and Computational Chemistry.
650	2	4	_aStatistical Physics, Dynamical Systems and Complexity.
650	2	4	_aThermodynamics.
650	2	4	_aMath. Applications in Chemistry.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9783642157356
830		0	_aSpringer Theses
856	4	0	_uhttp://dx.doi.org/10.1007/978-3-642-15736-3
912			_aZDB-2-CMS
999			_c107079 _d107079