Springer Theses

Theoretical Modeling of Vibrational Spectra in the Liquid Phase

Authors: Thomas, Martin

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  • 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
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eBook $89.00
price for USA in USD (gross)
  • ISBN 978-3-319-49628-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $149.99
price for USA in USD
  • ISBN 978-3-319-49627-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $119.99
price for USA in USD
  • ISBN 978-3-319-84202-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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 with experimental reference data.

About the authors

Martin Thomas studied chemistry at the University of Jena, where he graduated with a diploma thesis about the theoretical calculation of surface-enhanced Raman scattering in summer 2012. For his PhD, he joined the research group of Prof. Dr. Barbara Kirchner at the University of Leipzig. In the beginning of 2013, he followed the group to the Mulliken Center for Theoretical Chemistry at the University of Bonn, where he defended his PhD thesis in spring 2016. His research was focused on the simulation of vibrational spectra by ab initio molecular dynamics techniques, providing detailed insight into the infrared, Raman, and vibrational circular dichroism spectra of liquid systems.

Table of contents (5 chapters)

Table of contents (5 chapters)

Buy this book

eBook $89.00
price for USA in USD (gross)
  • ISBN 978-3-319-49628-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $149.99
price for USA in USD
  • ISBN 978-3-319-49627-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $119.99
price for USA in USD
  • ISBN 978-3-319-84202-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Theoretical Modeling of Vibrational Spectra in the Liquid Phase
Authors
Series Title
Springer Theses
Copyright
2017
Publisher
Springer International Publishing
Copyright Holder
Springer International Publishing AG, part of Springer Nature
eBook ISBN
978-3-319-49628-3
DOI
10.1007/978-3-319-49628-3
Hardcover ISBN
978-3-319-49627-6
Softcover ISBN
978-3-319-84202-8
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XXXIV, 184
Number of Illustrations
37 b/w illustrations, 28 illustrations in colour
Topics