Quantum stereodynamics of the Li+HF(v,j) reactive collision for different initial states of the reagent

The effect of the reagent initial state excitation on the reactive cross section in the Li+HF(v,j) collision is analyzed for v=0, 1 and j=0, 1, 2 and 3. A wave packet treatment is used within the centrifugal sudden approximation on a global potential energy surface recently proposed [Aguado et al., J. Chem. Phys. 107, 10085 (1997)]. The reaction cross-section for v=0 is in good agreement with the available experimental data, and for low j shows oscillations as a function of the translational energy which are due to the structure of the transition state. For v=1 the reaction cross-section increases by a factor of 10-50 with respect to that of v=0. The influence of the alignment of the initial angular momentum on the reaction cross section is studied. © 1998 American Institute of Physics.This work has been supported by DGICYT (Ministerio de Educación y Ciencia, Spain) under Grant Nos. PB94-0160 and PB95-0071, and by the European TMR network contract. No. ERBFMRX-CT96-0088.Peer Reviewe