Téléchargez le livre : A New-Generation Density Functional

A New-Generation Density Functional

Towards Chemical Accuracy for Chemistry of Main Group Elements de

,

Éditeur :

Springer


Collection :

SpringerBriefs in Molecular Science

Paru le : 2013-11-19

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Description

A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.
Pages
110 pages
Collection
SpringerBriefs in Molecular Science
Parution
2013-11-19
Marque
Springer
EAN papier
9783642404207
EAN EPUB
9783642404214
Informations sur l'ebook
Nombre pages copiables
1
Nombre pages imprimables
11
Taille du fichier
1444 Ko
Prix
52,74 €

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