Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Hardcover, 1st ed. 2017)

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.

General

Imprint:	Springer International Publishing AG
Country of origin:	Switzerland
Series:	Springer Theses
Release date:	2017
First published:	2017
Authors:	Martin Thomas
Dimensions:	235 x 155 x 14mm (L x W x T)
Format:	Hardcover
Pages:	184
Edition:	1st ed. 2017
ISBN-13:	978-3-319-49627-6
Categories:	Books > Science & Mathematics > Physics > Atomic & molecular physics Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry Books > Science & Mathematics > Chemistry > Analytical chemistry > Qualitative analytical chemistry > Chemical spectroscopy, spectrochemistry > General Promotions
LSN:	3-319-49627-1
Barcode:	9783319496276

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