dc.contributor.advisor |
Cina, Jeffrey |
|
dc.contributor.author |
Kovac, Philip |
|
dc.date.accessioned |
2018-04-10T15:01:16Z |
|
dc.date.available |
2018-04-10T15:01:16Z |
|
dc.date.issued |
2018-04-10 |
|
dc.identifier.uri |
http://hdl.handle.net/1794/23124 |
|
dc.description.abstract |
We present a time-dependent mixed quantum/semiclassical approach to calculating linear absorption spectra. Applying Variational Fixed Vibrational Basis/Gaussian Bath theory (FVB/GB) to the treatment of small molecules isolated in an extended cryogenic medium, an assumed time-scale separation between the few rapid, largely intramolecular modes of the guest and the several slower extended modes of the medium is utilized to partition a system from the surrounding bath. The system dynamics are handled with basis set methods, while the bath degrees of freedom are subject to a semiclasscial thawed Gaussian ansatz. The linear absorption spectrum for a realistic model system is calculated using FVB/GB results and then compared with a numerically exact calculation. Also contained in this dissertation are previously published theoretical works on Transient Absorption and Femtosecond Stimulated Raman Spectroscopy. Both encompass a rebuilding of the theory and elucidate the information content of the respective spectroscopic signals.
This dissertation includes previously published co-authored material. |
en_US |
dc.language.iso |
en_US |
|
dc.publisher |
University of Oregon |
|
dc.rights |
All Rights Reserved. |
|
dc.subject |
Gaussian wave packets |
en_US |
dc.subject |
Mixed quantum/semiclassical dynamics |
en_US |
dc.subject |
Optical spectroscopy signals |
en_US |
dc.title |
Exploring time-dependent approaches towards the calculation of dynamics and spectroscopic signals: A mixed quantum/semiclassical wave packet method and the theory of transient absorption and femtosecond stimulated Raman scattering |
|
dc.type |
Electronic Thesis or Dissertation |
|
thesis.degree.name |
Ph.D. |
|
thesis.degree.level |
doctoral |
|
thesis.degree.discipline |
Department of Chemistry and Biochemistry |
|
thesis.degree.grantor |
University of Oregon |
|