Read Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses)

Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses)

Martin Thomas

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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 with experimental reference data.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses). To get started finding Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses), you are right to find our website which has a comprehensive collection of manuals listed.
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ISBN: 331949628X

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 with experimental reference data.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses). To get started finding Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses), you are right to find our website which has a comprehensive collection of manuals listed.
Our library is the biggest of these that have literally hundreds of thousands of different products represented.

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Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses)

Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Springer Theses)

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