Login

Publications  •  Project Statistics

Glossary  •  Schools  •  Disciplines
People Search: 
   
Title/Abstract Search: 

Dissertation Information for Zhong Jin

NAME:
- Zhong Jin

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2006)

ADVISORS:
- Joel M. Bowman

COMMITTEE MEMBERS:
- Keiji Morokuma
- Tianquan Lian

MPACT Status: Fully Complete

Title: Quantum and quasiclassical approaches to dynamics of methonium on global full-dimensional potential energy surfaces

Abstract: Several quantum and quansiclassical approaches to dynamics of CH 5 + on global full-dimensional ab initio based potential energy surfaces were employed and tested in this dissertation. Initially, full-dimensional MP2/cc-pVTZ ab initio data based potential energy surfaces (PESs) of CH 5 + , which exactly obey the permutational symmetry of the five hydrogen atoms were developed. The power spectra at different energies are obtained using standard microcanonical classical and novel quasiclassical calculations of the velocity autocorrelation function which was calculated in molecular dynamics simulation based on our PESs. Further, the surface extended to higher energies and Diffusion Monte Carlo (DMC) calculation was used to calculate fully anharmonic zero-point energies and ground-state wave functions of CH 5 + on the surface. In addition, the DMC method is applied to H 3 O 2 - , D 3 O 2 - , (H 2 O) 2 , (D 2 O) 2 and Cl(H 2 O) - to study their ground state properties. Moreover, full-dimensional CCSD(T)/aug-cc-pVTZ, higher level/larger basis set, ab initio data based potential surface of CH 5 + , which is invariant with respect to full permutation of the five H and can describe the dissociation to fragments CH 3 + + H 2 was constructed. Analyses on fragment properties of CH 3 + and H 2 were performed to show the PES can dissociate correctly. Thereafter, that surface was extended to the higher energy dissociation to fragments CH 4 + H + . The dissociation analysis showed the surface can correctly dissociate through that channel.

MPACT Scores for Zhong Jin

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-03-16 16:19:51

Advisors and Advisees Graph