000 | 03270nam a22004695i 4500 | ||
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001 | u375118 | ||
003 | SIRSI | ||
005 | 20160812084308.0 | ||
007 | cr nn 008mamaa | ||
008 | 110117s2011 gw | s |||| 0|eng d | ||
020 |
_a9783642157363 _9978-3-642-15736-3 |
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040 | _cMX-MeUAM | ||
050 | 4 | _aQD450-801 | |
082 | 0 | 4 |
_a541.2 _223 |
100 | 1 |
_aSpickermann, Christian. _eauthor. |
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245 | 1 | 0 |
_aEntropies of Condensed Phases and Complex Systems _h[recurso electrónico] : _bA First Principles Approach / _cby Christian Spickermann. |
264 | 1 |
_aBerlin, Heidelberg : _bSpringer Berlin Heidelberg, _c2011. |
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300 |
_aXVI, 225 p. _bonline resource. |
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336 |
_atext _btxt _2rdacontent |
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337 |
_acomputer _bc _2rdamedia |
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338 |
_aonline resource _bcr _2rdacarrier |
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347 |
_atext file _bPDF _2rda |
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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. |
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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 |
_zLibro electrónico _uhttp://148.231.10.114:2048/login?url=http://link.springer.com/book/10.1007/978-3-642-15736-3 |
596 | _a19 | ||
942 | _cLIBRO_ELEC | ||
999 |
_c202998 _d202998 |