Development of accurate quantum dynamical methods for tetraatomic reactions
- New York Univ., NY (United States)
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.
- DOE Contract Number:
- FG02-94ER14453
- OSTI ID:
- 535454
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 15 Vol. 101; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
Similar Records
Reactant-product decoupling method for state-to-state reactive scattering: A case study for 3D H+H{sub 2} exchange reaction (J=0)
Accurate polyatomic quantum dynamics studies of combustion reactions. Final progress report, July 1, 1994--June 30, 1998