Hannover 2003 – wissenschaftliches Programm
MO 6.13: Poster
Dienstag, 25. März 2003, 16:00–18:30, Lichthof
Crossed beam experiments versus quantum and quasiclassical trajectory scattering calculations on an ab initio potential energy surface (PES) for the prototype insertion reaction C(1D) + H2(D2) — •R. Bobbenkamp1, G. Capozza1, N. Balucani1, E. Segoloni1, P. Casavecchia1, A. Russo2, L. Bañares3, F.J. Aoiz3, P. Honvault4, B. Bussery-Honvault4, and J.M. Launay4 — 1Dip. di Chimica - Univ. di Perugia, Italy — 2Dep. of Physics - Univ. of Bielefeld, Germany — 3Dep. de Quimica Fisica, Univ. Complutense, Madrid, Spain — 4PALMS/SIMPA - UMR 6627 du CNRS, Univ. de Rennes I, France
We have investigated the reaction C(1D)+H2 at two collision energies, EC=1.86 and 3.8 kcal/mol, and the isotope variant C(1D)+D2 at EC=3.7 kcal/mol by measuring product angular and velocity distributions using a crossed beam apparatus with mass spectrometric detection and time-of-flight analysis. The CH product is formed mainly in v’=0 at the lowest EC, while also some CH(v’=1) is observed at the higher EC. The experimental results at EC=1.86 kcal/mol have been compared with those of exact quantum-mechanical (QM) scattering calculations and of quasiclassical trajectory (QCT) calculations carried on a new ab initio PES. Only QCT calculations are available for the higher EC and for C(1D)+D2. While there is a good agreement between QCT and QM results, some disagreement between experiment and theoretical predictions is noted, pointing to some inadequacies of the PES.