skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Development of accurate quantum dynamical methods for tetraatomic reactions

Abstract

The time-dependent quantum wavepacket approach has proven to be a powerful computational approach for studying large scale quantum reactive scattering problems involving three or more atoms. This article presents an account of some recent development of time-dependent wavepacket methods for accurate quantum dynamics calculation of tetraatomic reactions in full dimensional space. The salient features of the time-dependent approach and important computational strategies that have been employed to successfully calculate state-specific reaction dynamics for realistic four-atom reactions are discussed. Some results from the application of the time-dependent methods to several specific reactions, in particular the benchmark H{sub 2} + OH reaction, are presented. The article is then highlighted with the presentation of a general reactant-product decoupling method for state-to-state reactive scattering study. Finally, the future outlook of the theoretical study of polyatomic reaction dynamics is discussed. 64 refs., 8 figs.

Authors:
; ;  [1]
  1. New York Univ., NY (United States)
Publication Date:
OSTI Identifier:
535454
DOE Contract Number:  
FG02-94ER14453
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
Additional Journal Information:
Journal Volume: 101; Journal Issue: 15; Other Information: PBD: 10 Apr 1997
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; CHEMICAL REACTIONS; QUANTUM MECHANICS; HYDROGEN; CHEMICAL REACTION KINETICS; HYDROXYL RADICALS; MATHEMATICAL MODELS

Citation Formats

Zhang, J.Z.H., Dai, J., and Zhu, W. Development of accurate quantum dynamical methods for tetraatomic reactions. United States: N. p., 1997. Web. doi:10.1021/jp9620734.
Zhang, J.Z.H., Dai, J., & Zhu, W. Development of accurate quantum dynamical methods for tetraatomic reactions. United States. doi:10.1021/jp9620734.
Zhang, J.Z.H., Dai, J., and Zhu, W. Thu . "Development of accurate quantum dynamical methods for tetraatomic reactions". United States. doi:10.1021/jp9620734.
@article{osti_535454,
title = {Development of accurate quantum dynamical methods for tetraatomic reactions},
author = {Zhang, J.Z.H. and Dai, J. and Zhu, W.},
abstractNote = {The time-dependent quantum wavepacket approach has proven to be a powerful computational approach for studying large scale quantum reactive scattering problems involving three or more atoms. This article presents an account of some recent development of time-dependent wavepacket methods for accurate quantum dynamics calculation of tetraatomic reactions in full dimensional space. The salient features of the time-dependent approach and important computational strategies that have been employed to successfully calculate state-specific reaction dynamics for realistic four-atom reactions are discussed. Some results from the application of the time-dependent methods to several specific reactions, in particular the benchmark H{sub 2} + OH reaction, are presented. The article is then highlighted with the presentation of a general reactant-product decoupling method for state-to-state reactive scattering study. Finally, the future outlook of the theoretical study of polyatomic reaction dynamics is discussed. 64 refs., 8 figs.},
doi = {10.1021/jp9620734},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
number = 15,
volume = 101,
place = {United States},
year = {1997},
month = {4}
}