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SPECTROSCOPIC SIGNATURES AND DYNAMIC CONSEQUENCES OF
MULTIPLE INTERACTING STATES IN MOLECULAR SYSTEMS
by
Vadim A. Mozhayskiy
A Dissertation Presented to the
FACULTY OF THE USC GRADUATE SCHOOL
UNIVERSITY OF SOUTHERN CALIFORNIA
In Partial Fulfillment of the
Requirements for the Degree
DOCTOR OF PHILOSOPHY
(CHEMISTRY)
May 2010
Copyright 2010 Vadim A. Mozhayskiy
Object Description
| Title | Spectroscopic signatures and dynamic consequences of multiple interacting states in molecular systems |
| Author | Mozhayskiy, Vadim A. |
| Author email | mozhaysk@usc.edu; mozhayskiy@gmail.com |
| Degree | Doctor of Philosophy |
| Document type | Dissertation |
| Degree program | Chemistry (Chemical Physics) |
| School | College of Letters, Arts and Sciences |
| Date defended/completed | 2010-03-18 |
| Date submitted | 2010 |
| Restricted until | Unrestricted |
| Date published | 2010-05-17 |
| Advisor (committee chair) | Krylov, Anna I. |
| Advisor (committee member) |
Bradforth, Stephen E. El-Naggar, Moh |
| Abstract | The development of the experimental techniques in the area of physical chemistry and advances in the ab initio methods over last decades may give an impression that every possible propriety of relatively small molecules and radicals in a vacuum can be easily measured and/or accurately calculated. However, ab initio theory only deals with the electronic part of the problem (in the Born-Oppenheimer approximation); whereas in experiment a complete interacting molecular system is observed. Nuclear dynamics plays a critical role in understanding the experimental data and cannot be excluded from consideration. Solving the nuclear problem at the same level as the electronic part can be solved is prohibitively expensive with the current computational tools even for small molecules.; The focus of the work presented in this thesis is on filling the gap between advanced ab initio techniques and state of the art experiments by creative use of simple models and approximations for nuclear dynamics to interpret the observed data. A brief overview of the methods is given in Chapter 1.; In Chapters 2-4 we discuss the effect of a high molecular symmetry on the topology of the potential energy surfaces. In particular, the difference between conical and glancing intersections, and how both types of intersections shape the photoelectron spectra and the dissociation dynamics. We used cyclic N3 and sym-triazine molecules as prototypeexamples, however the same effects can be observed in the molecular systems with high symmetry.; Chapters 5 and 6 focus on the photoelectron spectra calculations for hydroxycarbene diradicals and oxyallyl radical using various approximations to the vibrational wave functions. |
| Keyword | glancing intersections; conical intersections; excites electronic states; Jahn-Teller effect; ab initio; photoelectron spectroscopy; potential energy surface; electronic structure |
| Language | English |
| Part of collection | University of Southern California dissertations and theses |
| Publisher (of the original version) | University of Southern California |
| Place of publication (of the original version) | Los Angeles, California |
| Publisher (of the digital version) | University of Southern California. Libraries |
| Provenance | Electronically uploaded by the author |
| Type | texts |
| Legacy record ID | usctheses-m3025 |
| Rights | Mozhayskiy, Vadim A. |
| Repository name | Libraries, University of Southern California |
| Repository address | Los Angeles, California |
| Repository email | http://www.usc.edu/isd/libraries/services/ask_a_librarian/email/ |
| Filename | etd-Mozhayskiy-3562 |
| Archival file | uscthesesreloadpub_Volume51/etd-Mozhayskiy-3562.pdf |
Description
| Title | Page 1 |
| Full text | SPECTROSCOPIC SIGNATURES AND DYNAMIC CONSEQUENCES OF MULTIPLE INTERACTING STATES IN MOLECULAR SYSTEMS by Vadim A. Mozhayskiy A Dissertation Presented to the FACULTY OF THE USC GRADUATE SCHOOL UNIVERSITY OF SOUTHERN CALIFORNIA In Partial Fulfillment of the Requirements for the Degree DOCTOR OF PHILOSOPHY (CHEMISTRY) May 2010 Copyright 2010 Vadim A. Mozhayskiy |
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