Theoretical Modeling of Vibrational Spectra in the Liquid Phase
Buch in deiner Nähe kaufen
Beschreibung
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.
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.
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
Autor*in
Martin Thomas
Themen in »Theoretical Modeling of Vibrational Spectra in the Liquid Phase«
Infrared Spectroscopy Raman Spectroscopy Vibrational Circular Dichroism Vibrational Spectroscopy Liquid State Ionic Liquid Molecular Dynamics Ab Initio Molecular Dynamics Density Functional Theory Voronoi Tessellation