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Dissertation Information for Peng Zhang

NAME:
- Peng Zhang

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2005)

ADVISORS:
- Keiji Morokuma

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

MPACT Status: Fully Complete

Title: Applications of electronic structure theory in the study of molecular processes

Abstract: The present thesis concerns the understanding of gas phase molecular processes by using modern electronic structure theories and consists of three parts. The first part includes the theoretical studies of the dynamics of unimolecular photodissociation reactions and particular attention has been paid to the non-adiabatic phenomena. From Chapter 1 to Chapter 3, detailed studies on the electronic spectrum and non-adiabatic photodissociation mechanism of the vinyl radical (C 2 H 3 ) have been presented. In Chapter 4, I have reported a comprehensive investigation of the potential energy surfaces of the ketenyl radical (HCCO), as well as its spin-allowed and spin-forbidden photodissociation mechanisms. In Chapter 5, I have presented our study on the photodissociation of formaldehyde (H 2 CO), which includes the high level electronic structure calculations and the construction of global potential energy surfaces for the lowest triplet state. Chapter 6 and Chapter 7 focus on studies of the formation and characterization of cyclic N 3 radical. More precisely, the adiabatic ring closure routine in the formation of cyclic N 3 radical through the photodissociaton of hydrazoic acid (HN 3 ) has been presented in Chapter 6, and the characterization of cyclic N 3 radical including its non-adiabatic unimolecular dissociation mechanism has been reported in Chapter 7. The second part of this thesis deals with the theoretical studies of two atmospherically important ion-molecule reactions, N 3 + ( 3 Ó g - )+ O 2 ( 3 Ó g - ) and N + ( 3 P) + O 2 ( 3 Ó g - ), to explain the experiment observed branching ratios and provide further atmospheric implications. In chapter 8, I have included the detailed studies on the reaction mechanisms of N 3 + ( 3 Ó g - )+ O 2 ( 3 Ó g - ) as well as the characterizations of the important reaction intermediate of NOO + . In chapter 9, a systematic studies of potential energy surfaces in the reaction of N + ( 3 P) + O 2 ( 3 Ó g - ) has been reported. The last part of this thesis focuses on theoretical studies of the spin-orbit effect in the single charged rare gas dimer, Xe 2 + . In Chapter 9, I have presented the systematic examination of the effects, methods and basis set, in the calculation of the ground and excited potential energy curves, where I have demonstrated that the effective nuclear charge approach is the best way to provide accurate potential energy curves.

MPACT Scores for Peng Zhang

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-03-16 16:43:12

Advisors and Advisees Graph