Ergebnis 3 von 399
Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...

Details

Autor(en) / Beteiligte
Titel
Theoretical Modeling of Vibrational Spectra in the Liquid Phase [electronic resource]
Auflage
1st ed. 2017
Ort / Verlag
Cham : Springer International Publishing
Erscheinungsjahr
2017
Link zum Volltext
Beschreibungen/Notizen
  • Includes bibliographical references at the end of each chapters.
  • Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.
  • 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 with experimental reference data.
Sprache
Identifikatoren
ISBN: 9783319496283
Titel-ID: 9925023855906463
Format
1 online resource (XXXIV, 184 p. 65 illus., 28 illus. in color.)
Schlagworte
Chemistry, Physical and theoretical, Theoretical and Computational Chemistry