Kód: 20119151
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 imp ... celý popis
3039 Kč
Potřebujete více kusů?Máte-li zájem o více kusů, prověřte, prosím, nejprve dostupnost titulu na naši zákaznické podpoře.
Nákupem získáte 304 bodů
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.
Zařazení knihy Knihy v angličtině Mathematics & science Chemistry Physical chemistry
3039 Kč
Osobní odběr Praha, Brno a 12903 dalších
Copyright ©2008-24 nejlevnejsi-knihy.cz Všechna práva vyhrazenaSoukromíCookies
Nákupní košík ( prázdný )