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Theoretical modeling of vibrational spectra in the liquid phase
- 作者： Thomas, Martin, author.
- 其他作者：
- 其他題名：
- Springer theses.
- 出版： Cham : Springer International Publishing :Imprint: Springer
- 叢書名： Springer theses,
- 主題： Vibrational spectra. , Chemistry, Physical and theoretical. , Chemistry. , Theoretical and Computational Chemistry.
- ISBN： 9783319496283 (electronic bk.) 、 9783319496276 (paper)
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FIND@SFXID:
CGU
- 資料類型: 電子書
- 內容註: Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.
- 摘要註: 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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讀者標籤：
- 系統號： 005381935 | 機讀編目格式
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