Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems
Joint Authors
Source
Advances in Physical Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-16, 16 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-12-11
Country of Publication
Egypt
No. of Pages
16
Main Subjects
Abstract EN
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 H+CH4→H2+CH3, (2) the reaction of H+SiH4→H2+SiH3, (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.
American Psychological Association (APA)
Zhao, Yi& Wang, Wenji. 2011. Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-16.
https://search.emarefa.net/detail/BIM-475208
Modern Language Association (MLA)
Zhao, Yi& Wang, Wenji. Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems. Advances in Physical Chemistry No. 2012 (2012), pp.1-16.
https://search.emarefa.net/detail/BIM-475208
American Medical Association (AMA)
Zhao, Yi& Wang, Wenji. Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems. Advances in Physical Chemistry. 2011. Vol. 2012, no. 2012, pp.1-16.
https://search.emarefa.net/detail/BIM-475208
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-475208