Overview
- Nominated as an outstanding Ph.D. thesis by the Mulliken Center for Theoretical Chemistry, University of Bonn
- Provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems
- Introduces novel approaches to calculating the molecular dipole moments and magnetic moments, as well as vibrational circular dichroism spectra
- Demonstrates the theoretical models’ performance by direct comparison to experimental data
- Includes supplementary material: sn.pub/extras
Part of the book series: Springer Theses (Springer Theses)
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Table of contents (5 chapters)
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Front Matter
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Back Matter
Keywords
About this book
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.
Authors and Affiliations
About the author
Bibliographic Information
Book Title: Theoretical Modeling of Vibrational Spectra in the Liquid Phase
Authors: Martin Thomas
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-3-319-49628-3
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer International Publishing AG, part of Springer Nature 2017
Hardcover ISBN: 978-3-319-49627-6Published: 02 January 2017
Softcover ISBN: 978-3-319-84202-8Published: 07 July 2018
eBook ISBN: 978-3-319-49628-3Published: 24 December 2016
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XXXIV, 184
Number of Illustrations: 37 b/w illustrations, 28 illustrations in colour