Time-dependent reactive scattering of the H-+H-2 <-> H-2+H- system

Citation
R. Jaquet et M. Heinen, Time-dependent reactive scattering of the H-+H-2 <-> H-2+H- system, J PHYS CH A, 105(12), 2001, pp. 2738-2747
Citations number
62
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
12
Year of publication
2001
Pages
2738 - 2747
Database
ISI
SICI code
1089-5639(20010329)105:12<2738:TRSOTH>2.0.ZU;2-P
Abstract
Quantum mechanical calculations of reaction probabilities for the ion-neutr al molecule collisions H- + H-2 <----> H-2 + H- are performed by means of t ime-dependent wave packet propagation. Results for two different potential energy surfaces tab initio and diatomics-in-molecules) an compared. The cal culated state-to-state reaction probabilities using product-Jacobi-coordina tes are compared with energy resolved reaction probabilities calculated wit h the flux-operator using reactant-Jacobi-coordinates and with time-indepen dent calculations. The shallow potential well of ca. 0.05 eV leads to some resonances in the reaction probabilities. In addition, we present results f or integral cross sections using the J-shifting method.