Theory of laser catalyzed reactions. I. Potential surfaces and transition dipoles in the Li+HCl reaction

Potential surfaces and electronic transition dipoles for the Li+HCl→LiCl+H reaction are calculated using a semiempirical valence bond (SEVB) approach. Enhancement of the transition dipole when the colliders are close together is predicted and explained. We argue that this fact and our finding that the second excited electronic state is weakly binding, would make laser catalysis of this and similar alkali+hydrogen–halide reactions, possible. In particular, irradiation in the 32 000–36 000 cm−1 range is predicted to preferentially enhance the Li+HCl reaction.