Screen LibraryTheoretical Modeling of Vibrational Spectra in the Liquid Phase /
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. T...
Saved in:
| Main Authors: | |
|---|---|
| Corporate Authors: | |
| Published: |
Springer International Publishing : Imprint: Springer,
|
| Publisher Address: | Cham : |
| Publication Dates: | 2017. |
| Literature type: | eBook |
| Language: | English |
| Series: |
Springer Theses, Recognizing Outstanding Ph.D. Research,
|
| Subjects: | |
| Online Access: |
http://dx.doi.org/10.1007/978-3-319-49628-3 |
| Summary: |
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 alt |
| Carrier Form: | 1 online resource (XXXIV, 184 pages) : illustrations. |
| ISBN: | 9783319496283 |
| Index Number: | QD450 |
| CLC: | O64 |
| Contents: | Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation. |