Accurate quantum-mechanical calculation for O(D-1)+DCl reaction

Authors
Lin, SY Han, KL Zhang, JZH
Citation
Sy. Lin et al., Accurate quantum-mechanical calculation for O(D-1)+DCl reaction, CHEM P LETT, 324(1-3), 2000, pp. 122-126
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
324
Issue
1-3
Year of publication
2000
Pages
122 - 126
Database
ISI
SICI code
0009-2614(20000630)324:1-3<122:AQCFOR>2.0.ZU;2-R
Abstract
An accurate time-dependent wavepacket calculation for the O(D-1) + DCl reac tion is carried out employing the BLRS potential energy surface (R. Schinke , J. Chem. Phys. 80 (1984) 5510). Apparent differences are found in the ene rgy-dependence of reaction probability and the magnitude of rate constants between the title reaction and its isotopic O(D-1) + HCl reaction. These di fferences are attributed mainly to the kinematic effect. (C) 2000 Elsevier Science B.V. All rights reserved.