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Theoretical Modeling of Vibrational Spectra in the Liquid Phase

  • Martin┬áThomas

Part of the Springer Theses book series (Springer Theses)

Table of contents

  1. Front Matter
    Pages i-xxxiv
  2. Martin Thomas
    Pages 1-12
  3. Martin Thomas
    Pages 13-32
  4. Martin Thomas
    Pages 33-83
  5. Martin Thomas
    Pages 85-150
  6. Martin Thomas
    Pages 151-155
  7. Back Matter
    Pages 157-184

About this book

Introduction

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.

Keywords

Infrared Spectroscopy Raman Spectroscopy Vibrational Circular Dichroism Vibrational Spectroscopy Liquid State Ionic Liquid Molecular Dynamics Ab Initio Molecular Dynamics Density Functional Theory Voronoi Tessellation

Authors and affiliations

  • Martin┬áThomas
    • 1
  1. 1.Mulliken Center for Theoretical ChemistryUniversity of BonnBonnGermany

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-49628-3
  • Copyright Information Springer International Publishing Switzerland 2017
  • Publisher Name Springer, Cham
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-319-49627-6
  • Online ISBN 978-3-319-49628-3
  • Series Print ISSN 2190-5053
  • Series Online ISSN 2190-5061
  • Buy this book on publisher's site