Theoretical Modeling of Vibrational Spectra in the Liquid Phase Hardback
by Martin Thomas
Part of the Springer Theses series
Hardback
Description
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.
Information
-
Item not Available
- Format:Hardback
- Pages:184 pages, 28 Illustrations, color; 37 Illustrations, black and white; XXXIV, 184 p. 65 illus., 28 i
- Publisher:Springer International Publishing AG
- Publication Date:02/01/2017
- Category:
- ISBN:9783319496276
Other Formats
- Paperback / softback from £89.99
Information
-
Item not Available
- Format:Hardback
- Pages:184 pages, 28 Illustrations, color; 37 Illustrations, black and white; XXXIV, 184 p. 65 illus., 28 i
- Publisher:Springer International Publishing AG
- Publication Date:02/01/2017
- Category:
- ISBN:9783319496276
