Entropies of Condensed Phases and Complex Systems : A First Principles Approach
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 appli...
保存先:
| 第一著者: | |
|---|---|
| フォーマット: | Livre numérique |
| 言語: | Anglais |
| 出版事項: |
Berlin, Heidelberg :
Springer Berlin Heidelberg
[20..].
Cham : Springer Nature |
| 版: | 1st ed. 2011. |
| シリーズ: | Springer Theses, Recognizing Outstanding Ph.D. Research
|
| オンライン･アクセス: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| 注記: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Entropies of Condensed Phases and Complex Systems, Texte imprimé, 9783642157356 • Entropies of Condensed Phases and Complex Systems, Texte imprimé, 9783642266782 • Entropies of Condensed Phases and Complex Systems, Texte imprimé, 9783642157370 |
| LEADER | 03740nam a22003497a 4500 | ||
|---|---|---|---|
| 001 | 968196 | ||
| 008 | 110208q2000 xx ||| |||| 00| 0 eng d | ||
| 009 | PPN149906161 | ||
| 020 | |a 9783642157363 | ||
| 041 | 0 | |a eng | |
| 082 | |a 541.2 | ||
| 100 | 1 | |a Spickermann, Christian. | |
| 245 | 1 | 0 | |a Entropies of Condensed Phases and Complex Systems : |b A First Principles Approach |c by Christian Spickermann. |
| 250 | |a 1st ed. 2011. | ||
| 260 | |a Berlin, Heidelberg : |b Springer Berlin Heidelberg. | ||
| 260 | |a Cham : |b Springer Nature, |c [20..]. | ||
| 490 | 0 | |a Springer Theses, Recognizing Outstanding Ph.D. Research |x 2190-5061 | |
| 500 | |a Archives Springer e-books (Licence nationale) | ||
| 500 | |a Archives Springer e-books (Licence nationale) | ||
| 505 | 1 | |a 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. | |
| 506 | |a Accès en ligne pour les établissements français bénéficiaires des licences nationales | ||
| 506 | |a Accès soumis à abonnement pour tout autre établissement | ||
| 506 | |a Conditions particulières de réutilisation pour les bénéficiaires des licences nationales. https://www.licencesnationales.fr/springer-nature-ebooks-contrat-licence-ln-2017 | ||
| 520 | |a 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. | ||
| 776 | 0 | |t Entropies of Condensed Phases and Complex Systems |b Texte imprimé |z 9783642157356 | |
| 776 | 0 | |t Entropies of Condensed Phases and Complex Systems |b Texte imprimé |z 9783642266782 | |
| 776 | 0 | |t Entropies of Condensed Phases and Complex Systems |b Texte imprimé |z 9783642157370 | |
| 856 | 4 | |q PDF |u https://doi.org/10.1007/978-3-642-15736-3 |z Accès sur la plateforme de l'éditeur | |
| 856 | 4 | |u https://revue-sommaire.istex.fr/ark:/67375/8Q1-BD2MH73G-S |z Accès sur la plateforme Istex | |
| 856 | 4 | |5 452349901:750623314 |u https://ezproxy.univ-orleans.fr/login?url=https://dx.doi.org/10.1007/978-3-642-15736-3 |z Accès Université d'Orléans | |
| 856 | 4 | |5 180339901:753980908 |u https://ezproxy.insa-cvl.fr/login?qurl=https://dx.doi.org/10.1007/978-3-642-15736-3 |z Accès INSA CVL | |
| 997 | |0 968196 |1 Livre numérique |a Ressource numérique |b INSA |b ENSA |c 0/Bibliothèque numérique/ |c 1/Bibliothèque numérique/Autre ressource numérique/ | ||