The Journal of Physical Chemistry, 44(98), p. 11459-11464
DOI: 10.1021/j100095a032
Full text: Unavailable
An efficient procedure for evaluating the energy E and total angular momentum J resolved number of available states within a variably defined reaction coordinate framework is presented. The basis for this procedure involves the formal integration over a radial coordinate and its conjugate momentum and also the three Cartesian components of the total angular momentum. Implementation of this procedure for a model of the dissociation of NCNO provides a dramatic increase in efficiency over our previous algorithm. In particular, the new algorithm is found to be 1-2 orders of magnitude more efficient for the low J values of importance in molecular beam based photodissociation studies. Furthermore, this algorithm directly provides an estimate for the J = 0 number of states, a case which had presented certain difficulties for our previous algorithm.