Joel M. Bowman, Sergei Skokov and Shengli Zou
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
I will review calculations we have performed on rovibrational states
of HOCl using exact and adiabatic rotation methods, and using a highly
accurate ab initio potential energy surface due to Kirk Peterson.
The striking dependence of experimentally observed resonances on the angular
momentum will be also be rationalized, based on calculations of the resonances
using the adiabatic rotation approximation. Finally, reactive scattering
using real L2 eigenfunctions, with damping, will also be reviewed
for 3D D+H2 and other reactive systems.