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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Hardcover, 1st ed. 2017)
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Theoretical Modeling of Vibrational Spectra in the Liquid Phase (Hardcover, 1st ed. 2017)
Series: Springer Theses
Expected to ship within 10 - 15 working days
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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.
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