Téléchargez le livre : Theoretical Modeling of Vibrational Spectra in the Liquid Phase

Theoretical Modeling of Vibrational Spectra in the Liquid Phase



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Éditeur :

Springer


Collection :

Springer Theses

Paru le : 2016-12-24



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Description

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement withexperimental reference data.
Pages
184 pages
Collection
Springer Theses
Parution
2016-12-24
Marque
Springer
EAN papier
9783319496276
EAN PDF
9783319496283
Informations sur l'ebook
Nombre pages copiables
1
Nombre pages imprimables
18
Taille du fichier
8776 Ko
Ce livre est accessible aux handicaps Voir les informations sur l'accessibilité
Prix
94,94 €
EAN EPUB
9783319496283
Informations sur l'ebook
Nombre pages copiables
1
Nombre pages imprimables
18
Taille du fichier
3441 Ko
Ce livre est accessible aux handicaps Voir les informations sur l'accessibilité
Prix
94,94 €

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