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Dissertation Information for Tiao Xie

NAME:
- Tiao Xie

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2005)

ADVISORS:
- Joel M. Bowman

COMMITTEE MEMBERS:
- Keiji Morokuma
- Michael C. Heaven

MPACT Status: Fully Complete

Title: Quantum mechanical studies of gas phase reaction dynamics and spectroscopy

Abstract: The reaction dynamics studies of several gas phase small molecule reactions using quantum mechanical methods are presented in this dissertation. Two different quantum approaches have been mainly utilized in various dynamics studies: (i) quantum reactive scattering for exchange reactions such as O + HCl [arrow right] OH + Cl, and H 3 O + + H 2 O [arrow right] H 2 O + H 3 O + ; (ii) quantum inelastic scattering for recombination reactions like Mu + CO + M [arrow right] MuCO + M, and O + O 2 + M [arrow right] O 3 + M. The quantum reactive scattering calculations have been carried out with the quantum reactive scattering program by David E. Manolopoulos, which is designed for atom-diatom chemical reactions. The reaction rate constant and the detailed production ro-vibrational distribution of O + HCl [arrow right] OH + Cl reaction are calculated and compared with the experimental measurements and QCT calculations. In addition, the dynamical importance of the resonances related to the van der Waals wells on this potential energy surface (PES) is emphasized for this reaction as well. The proton transfer reaction through the Zundel ion complex (H 5 O 2 + ) is studied in reduced dimensionality, and the obtained reaction cross sections agree well with the QCT results in the same reduced dimensional manner. The quantum inelastic scattering calculations are based on L 2 ro-vibrational calculations for bound/resonance state energies and resonance widths. The rate constant of the MuCO recombination reaction is evaluated by the isolated resonance RRKM theory, while the ozone recombination reaction is studied using a self-developed rigorous quantum inelastic scattering program with Ar as the third body. Both of these reactions exhibit strong isotope effects. Another application of the L 2 method is in the IR spectroscopy of BrHI - and BrDI - , which yields excellent agreement with experimental spectra, and a controversy is resolved with the discovery of Fermi resonances for the system. At last, a new algorithm is proposed for the PES fitting, which utilized the first and second order derivatives to obtain higher efficiency in the fitting process. This new algorithm is tested for the H 2 O PES.

MPACT Scores for Tiao Xie

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-03-22 16:02:00

Advisors and Advisees Graph