About this Journal Submit a Manuscript Table of Contents
Advances in Physical Chemistry
Volume 2012 (2012), Article ID 483504, 16 pages
http://dx.doi.org/10.1155/2012/483504
Review Article

Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

1State Key Laboratory for Physical Chemistry of Solid Surfaces and Fujian Provincial Key Lab of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
2College of Science, Northwest A&F University, Yangling 712100, Shaanxi Province, China

Received 28 June 2011; Revised 26 August 2011; Accepted 10 September 2011

Academic Editor: Laimutis Bytautas

Copyright © 2012 Yi Zhao and Wenji Wang. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Quantum instanton (QI) approximation is recently proposed for the evaluations of the chemical reaction rate constants with use of full dimensional potential energy surfaces. Its strategy is to use the instanton mechanism and to approximate time-dependent quantum dynamics to the imaginary time propagation of the quantities of partition function. It thus incorporates the properties of the instanton idea and the quantum effect of partition function and can be applied to chemical reactions of complex systems. In this paper, we present the QI approach and its applications to several complex systems mainly done by us. The concrete systems include, (1) the reaction of , (2) the reaction of , (3) H diffusion on Ni(100) surface; and (4) surface-subsurface transport and interior migration for H/Ni. Available experimental and other theoretical data are also presented for the purpose of comparison.