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Theoretical Modeling of Vibrational Spectra in the Liquid Phase.

Author: Martin Thomas
Publisher: Cham : Springer International Publishing, 2016.
Series: Springer theses.
Edition/Format:   eBook : Document : EnglishView all editions and formats
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Thomas, Martin.
Theoretical Modeling of Vibrational Spectra in the Liquid Phase.
Cham : Springer International Publishing, ©2016
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Martin Thomas
ISBN: 9783319496283 331949628X
OCLC Number: 967550096
Description: 1 online resource (212 pages).
Contents: Supervisor's Foreword; Abstract; Parts of this thesis have been published in the following journal articles:; List of Publications; Acknowledgements; Contents; Acronyms; Mathematical Symbols; List of Figures; List of Tables; 1 Introduction; References; 2 Theoretical Background; 2.1 The Schrödinger Equation; 2.2 Density Functional Theory; 2.2.1 Hohenberg --
Kohn Theorems and Kohn --
Sham Method; 2.2.2 Approximate Exchange-Correlation Functionals; 2.2.3 Basis Set Expansion; 2.2.4 The Gaussian and Plane Waves Method; 2.3 Molecular Dynamics; 2.4 Vibrational Spectroscopy; 2.4.1 The Harmonic Oscillator. 2.4.2 Infrared Absorption2.4.3 Raman Scattering; References; 3 Methodological Developments; 3.1 The Travis Program Package; 3.2 Vibrational Frequencies; 3.2.1 Power Spectra of Harmonic Oscillators; 3.2.2 Power Spectra of Molecular Dynamics Simulations; 3.2.3 Comparison of Classical Oscillators and Quantum Oscillators; 3.2.4 Influence of a Thermostat; 3.2.5 Normal Coordinates; 3.3 Infrared and Raman Intensities; 3.4 Dipole Moments and Polarizabilities; 3.4.1 Maximally Localized Wannier Functions; 3.4.2 Voronoi Tessellation of the Electron Density. 3.5 Magnetic Moments and Vibrational Circular DichroismReferences; 4 Applications; 4.1 Spectra of Single Molecules; 4.1.1 Comparison of Molecular Dynamics and Static Calculations; 4.1.2 Temperature Dependence of Molecular Dynamics Spectra; 4.1.3 Anharmonicity Effects in Molecular Dynamics Spectra; 4.2 Spectra of Molecular Liquids; 4.2.1 Methanol; 4.2.2 Carbon Tetrachloride; 4.3 Spectra of Solute Molecules; 4.3.1 Methanol in Carbon Tetrachloride; 4.3.2 Pinacol in Carbon Tetrachloride; 4.4 Spectra of Ionic Liquid Systems; 4.4.1 Neat 1-Ethyl-3-Methylimidazolium Acetate. 4.4.2 1-Ethyl-3-Methylimidazolium Acetate --
Water Mixture4.4.3 Carbon Dioxide Absorption in 1-Ethyl-3-Methylimidazolium Acetate; 4.5 Voronoi Tessellation of the Electron Density; 4.5.1 Selection of the Radii; 4.5.2 Dipole Moments; 4.5.3 Vibrational Spectra; 4.6 Vibrational Circular Dichroism; 4.6.1 Assessment of the Magnetic Moments; 4.6.2 Analysis of the Spectra; References; 5 Conclusion and Outlook; References; Appendix A Computational Details; Appendix B Mathematical Derivations; Appendix C The Method of Imaginary Time Propagation.
Series Title: Springer theses.

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