Dynamics of the Cl+D-2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface

Authors
Balucani, N Cartechini, L Casavecchia, P Volpi, GG Aoiz, FJ Banares, L Menendez, M Bian, WS Werner, HJ
Citation
N. Balucani et al., Dynamics of the Cl+D-2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface, CHEM P LETT, 328(4-6), 2000, pp. 500-508
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
328
Issue
4-6
Year of publication
2000
Pages
500 - 508
Database
ISI
SICI code
0009-2614(20001006)328:4-6<500:DOTCRA>2.0.ZU;2-X
Abstract
The dynamics of the Cl + D-2 reaction has been studied experimentally at th e collision energies 4.9 and 6.3 kcal mol(-1) by the crossed molecular beam technique. The experimental results have been compared with theoretical pr edictions based on quasi-classical trajectory (QCT) calculations on the new BW potential energy surface (PES), and a good general agreement has been o btained. The QCT results obtained on the BW PES have been compared with tho se obtained on the previous semiempirical G3 PES, and striking differences regarding the effect of reagent rotation j on the reactivity have been foun d. (C) 2000 Elsevier Science B.V. All rights reserved.