Theoretical Modeling of Vibrational Spectra in the Liquid Phase

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical
Cover of the book Theoretical Modeling of Vibrational Spectra in the Liquid Phase by Martin Thomas, Springer International Publishing
View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart
Author: Martin Thomas ISBN: 9783319496283
Publisher: Springer International Publishing Publication: December 24, 2016
Imprint: Springer Language: English
Author: Martin Thomas
ISBN: 9783319496283
Publisher: Springer International Publishing
Publication: December 24, 2016
Imprint: Springer
Language: English

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.

View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart

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.

More books from Springer International Publishing

Cover of the book School Memories by Martin Thomas
Cover of the book Employers’ Economics versus Employees’ Economy by Martin Thomas
Cover of the book The Media, the Public and the Great Financial Crisis by Martin Thomas
Cover of the book Intergroup Helping by Martin Thomas
Cover of the book Logistics and Supply Chain Innovation by Martin Thomas
Cover of the book Landscape Planning at the Local Level by Martin Thomas
Cover of the book Advances in Geriatric Dermatology by Martin Thomas
Cover of the book New Concepts on Abdominoplasty and Further Applications by Martin Thomas
Cover of the book Integrated Planning of Heat Flows in Production Systems by Martin Thomas
Cover of the book NGO Politics in Sri Lanka by Martin Thomas
Cover of the book Formal Methods for the Quantitative Evaluation of Collective Adaptive Systems by Martin Thomas
Cover of the book Harmonic and Complex Analysis in Several Variables by Martin Thomas
Cover of the book Advances in Child Abuse Prevention Knowledge by Martin Thomas
Cover of the book Norm Contestation by Martin Thomas
Cover of the book Science and Technology Education Promoting Wellbeing for Individuals, Societies and Environments by Martin Thomas
We use our own "cookies" and third party cookies to improve services and to see statistical information. By using this website, you agree to our Privacy Policy