EAN: 9783319496276

THEORETICAL MODELING OF VIBRATIONAL SPECTRA IN ...

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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