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Dissertation Information for Alexey Leonid Kaledin

NAME:
- Alexey Leonid Kaledin

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2000)

ADVISORS:
- Keiji Morokuma

COMMITTEE MEMBERS:
- Joel M. Bowman
- Michael C. Heaven

MPACT Status: Fully Complete

Title: Spectroscopy and dynamics of small molecules in the gas phase: Application of theory

Abstract: "Four branches of gas-phase chemistry are studied with high-levels of ab initio electronic structure theory and nuclear dynamics. Each branch, organized as a chapter of the dissertation, is represented by a collection of case studies relevant to a particular field of chemistry. The calculations are presented, and the results are discussed for the main purpose of helping interpret the available laboratory observations.

The first chapter deals with the electronic spectroscopy of triatomic radicals and molecules, namely Cl 3 , Cl 3 - and IHBr - . Revealing results were obtained for Cl 3 , proving that it actually is a very weakly bound complex formation between a Cl atom and a Cl 2 molecule. Also, very interesting findings are reported for photodetachment spectra of Cl 3 - and IHBr - .

The second chapter provides a glance into the current trends of unimolecular photodecomposition of chemically (and environmentally) important species. Examples include isocyanic acid (HNCO), chlorine peroxide (ClCOCl) and ketene (CH 2 CO). Particularly worthy of attention are the findings on the ketene dissociation in its triplet electronic state. We prove that the dissociation dynamics is governed by surface-hopping, a non-statistical process, and that statistical theories should not be applied for calculating the unimolecular rate constant.

In the third chapter, a study of a chemical laser is presented. The process under investigation is electronic energy exchange between an excited state oxygen, O 2 ( a 1 Ä g ), and a ground state iodine atom, I( 2 P 3/2 ). The key conclusion is that at low temperatures (100-300 K) the energy exchange is very efficient, which is consonant with experimental observations.

Finally, in chapter four, we discuss recent advances of theory in ro-vibrational spectroscopy of atom-diatom and diatom-diatom types of Van der Waals complexes. In particular, new potential energy surfaces are reported for CN( X 2 Ó + )-H 2 and CH(A 2 Ä)-Ar complexes. Ultimately, their ro-vibrational structures are analyzed."

MPACT Scores for Alexey Leonid Kaledin

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-04-13 14:04:07

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