VARIATIONAL (TIME-INDEPENDENT) CALCULATIONS OF REACTIVE S-MATRIX ELEMENTS - APPLICATION OF NEGATIVE IMAGINARY ABSORBING POTENTIALS AND CONTRACTED L2 BASIS-SETS

Recently we introduced a time-independent approach to treat reactive collisions employing the negative imaginary absorbing potentials and L2 basis sets. The application of these potentials led to the formulation of a method whereby only one arrangement channel has to be considered in a given calculation. In the present work we further extend this approach. (a) We show how this method is capable of yielding reactive state-to-state S-matrix elements. (In the previous versions of this method, these could not be obtained.) (b) We show that by employing contracted vibrational adiabatic and translational Gaussian functions the number of algebraic equations to be solved within this approach is significantly reduced (by a factor of four).