Theoretical Modeling of Vibrational Spectra in the Liquid Phase

• Κύριος συγγραφέας: Thomas, Martin (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2017.
• Σειρά: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Θέματα: 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...

Πίνακας περιεχομένων:

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