Theoretical Modeling of Vibrational Spectra in the Liquid Phase

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. T...

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Bibliographic Details
Main Author: Thomas, Martin. (Author)
Corporate Author: SpringerLink (Online service)
Format: eBook
Language: English
Published: Cham : Springer International Publishing : Imprint: Springer, 2017.
Series: Springer Theses, Recognizing Outstanding Ph.D. Research,
Subjects:
Chemistry.
Chemistry, Physical and theoretical.
elektronické knihy
electronic books
ISBN: 9783319496283
Physical Description: 1 online resource (XXXIV, 184 p. 65 illus., 28 illus. in color.)

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008 161224s2017 gw | s |||| 0|eng d
020 |a 9783319496283 
024 7 |a 10.1007/978-3-319-49628-3  |2 doi 
100 1 |a Thomas, Martin.  |e author. 
245 1 0 |a Theoretical Modeling of Vibrational Spectra in the Liquid Phase /  |c by Martin Thomas. 
264 1 |a Cham :  |b Springer International Publishing :  |b Imprint: Springer,  |c 2017. 
300 |a 1 online resource (XXXIV, 184 p. 65 illus., 28 illus. in color.) 
336 |a text  |b txt  |2 rdacontent 
337 |a počítač  |b c  |2 rdamedia 
338 |a online zdroj  |b cr  |2 rdacarrier 
490 1 |a Springer Theses, Recognizing Outstanding Ph.D. Research,  |x 2190-5053 
505 0 |a Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation. 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
520 |a 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. 
650 0 |a Chemistry. 
650 0 |a Chemistry, Physical and theoretical. 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 9 |a electronic books  |2 eczenas 
710 2 |a SpringerLink (Online service) 
776 0 8 |i Printed edition:  |z 9783319496276 
830 0 |a Springer Theses, Recognizing Outstanding Ph.D. Research,  |x 2190-5053 
856 4 0 |u https://proxy.k.utb.cz/login?url=http://dx.doi.org/10.1007/978-3-319-49628-3  |y Plný text 
992 |c NTK-SpringerCHEMS 
999 |c 100638  |d 100638 
993 |x NEPOSILAT  |y EIZ 

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