Login

Publications  •  Project Statistics

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

Dissertation Information for Xinchuan Huang

NAME:
- Xinchuan Huang

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2004)

ADVISORS:
- Joel M. Bowman

COMMITTEE MEMBERS:
- Keiji Morokuma
- James Nagy

MPACT Status: Fully Complete

Title: Full-dimensional quantum studies of the energetics and dynamics of hydronium ions, hydroxyl ion[water] and protonated water dimers

Abstract: The energetics and quantum dynamics of several critical ion systems in aqueous proton transfer processes have been studied and summarized in this dissertation. Theoretical and computational aspects of MULTIMODE program are briefly reviewed. Recent advances and varied versions are discussed. Full-dimensional rovibrational levels of Hydronium ion, H 3 O + , are explored and computed. New potential energy surfaces, based on high quality ab initio electronic structure calculations [CCSD(T)/aug-cc-pVT(Q)Z], are presented. The inversion barrier on latest potential (HCB-3 or PES-3) is 690 cm -1 . Rigorous full-dimensional vibrational calculations have been carried out for H 3 O + . Predictions have been made for a number of non-observed vibrational band energies and splittings of D 3 O + , HD 2 O + , and H 2 DO + . The dynamics of protonated water dimer, H 5 O 2 + , have been carefully examined on the OSS3(p) surface, where two full-dimensional quantum calculations are carried out. Good agreement is obtained between our MULTIMODE energies for the ground vibrational state and the Diffusion Monte Carlo (DMC) method. In addition, complex couplings exist within complex and monomer vibrational modes, including the O H(D) + O backbone vibrations. For OH - [H 2 O] we first report a full-dimensional potential energy surface, based on fitting 66,965 ab initio electronic energies. A major feature of this potential is a barrier of roughly 200 cm -1 to internal rotation of the two hydroxyl groups about a line connecting the two oxygen atoms and the bridging hydrogen atom. The potential is used in calculations of vibrational energies performed with the \"Reaction Path\" version of the code \"MULTIMODE\". The results are compared to recent infrared messenger experiments and are used to propose interpretations of the experimental results. Independent chapters are devoted to the features of latest full-dimensional ab initio surfaces for H 3 O 2 - and H 5 O 2 + , including both dipole moment surfaces and potential energy surfaces. Primitive MULTIMODE(+RPH) vibrational computations on H 5 O 2 + have been done on both surfaces and results have confirmed that in order to get correct tunneling splits in lowest vibrational states, the torsional motions of two -OH 2 groups have to be explicitly considered. Other miscellaneous studies, such as H 2 O/H 3 O + /CH 5 + IR simulations, are also included.

MPACT Scores for Xinchuan Huang

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-03-22 16:16:53

Advisors and Advisees Graph