TIME-DEPENDENT WAVEPACKET CALCULATIONS ON POLYATOMIC REACTIVE SCATTERING

Authors
KALYANARAMAN C CLARY DC
Citation
C. Kalyanaraman et Dc. Clary, TIME-DEPENDENT WAVEPACKET CALCULATIONS ON POLYATOMIC REACTIVE SCATTERING, Computer physics communications, 108(2-3), 1998, pp. 191-199
Citations number
28
Categorie Soggetti
Computer Science Interdisciplinary Applications","Physycs, Mathematical","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
108
Issue
2-3
Year of publication
1998
Pages
191 - 199
Database
ISI
SICI code
0010-4655(1998)108:2-3<191:TWCOPR>2.0.ZU;2-R
Abstract
We report how the time-dependent wavepacket approach can be used to st udy polyatomic reactions efficiently. Symplectic integrator and symple ctic corrector propagators have been used for the time evolution of th e wavepacket. Their efficiencies have been compared in application to the H-2 + OH --> H2O + H reaction. (C) 1998 Elsevier Science B.V.