Summing the partialwave series in molecular collision calculations
Abstract
A problem arising in molecular collision calculations is that the computations often have to be performed for a large number of partialwaves in order to obtain converged cross sections. Here, a method is described for converting S matrix elements calculated accurately for just one partialwave into integral cross sections summed over all partialwaves. The technique involves using the partialwave dependence of the cross sections obtained in an approximate calculation to scale the results computed in an accurate calculation for one partialwave. The technique is seen to work well in test calculations on the vibrationalrotational relaxation in collisions of He atoms with N _{2} and C _{2}H _{4}, and on the H+BrH reaction.
 Publication:

Computer Physics Communications
 Pub Date:
 February 1988
 DOI:
 10.1016/00104655(88)900422
 Bibcode:
 1988CoPhC..48..223C