Theoretical Modeling of Vibrational Spectra in the Liquid Phase

• Main Author: Thomas, Martin (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Cham : Springer International Publishing : Imprint: Springer, 2017.
• Series: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Subjects: Chemistry.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.

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. T...

Table of Contents:

• Introduction
• Theoretical Background
• Methodological Developments
• Applications
• Conclusion and Outlook
• Computational Details
• Mathematical Derivations
• The Method of Imaginary Time Propagation.