TIME DEPENDENT WAVE PACKET CALCULATIONS AT STATE-TO-STATE LEVEL: Li+H2 + EXAMPLE

Emine ASLAN ¹ , Niyazi BULUT ¹

In this work, the dynamics and kinetics of the Li+H2 + reaction and its isotopic variance have been studied by means of quantum mechanical (QM) real wave packet method on the ab initio potential energy surface of Martinazzo et al. Initial state selected reaction probabilities and ro-vibrational distributions integral cross section at fix collision energies are obtained.

Keywords
: Reaction Dynamics, Reactive Scattering, Reaction Probability, Cross-Section, Rate Constants,