03087nam 22005055 450 991015631060332120250609110055.0978331949628310.1007/978-3-319-49628-3(CKB)3710000000984060(DE-He213)978-3-319-49628-3(MiAaPQ)EBC4773670(PPN)197456162(MiAaPQ)EBC6241991(EXLCZ)99371000000098406020161224d2017 u| 0engurnn|008mamaatxtrdacontentcrdamediacrrdacarrierTheoretical Modeling of Vibrational Spectra in the Liquid Phase /by Martin Thomas1st ed. 2017.Cham :Springer International Publishing :Imprint: Springer,2017.1 online resource (XXXIV, 184 p. 65 illus., 28 illus. in color.) Springer Theses, Recognizing Outstanding Ph.D. Research,2190-50533-319-49627-1 3-319-49628-X Includes bibliographical references at the end of each chapters.Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.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.Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5053Chemistry, Physical and theoreticalTheoretical and Computational Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C25007Chemistry, Physical and theoretical.Theoretical and Computational Chemistry.539.6Thomas Martinauthttp://id.loc.gov/vocabulary/relators/aut475845MiAaPQMiAaPQMiAaPQBOOK9910156310603321Theoretical Modeling of Vibrational Spectra in the Liquid Phase1560510UNINA