Ae. Thornley et Jm. Hutson, BOUND-STATE WAVE-FUNCTIONS FROM COUPLED-CHANNEL CALCULATIONS USING LOG-DERIVATIVE PROPAGATORS - APPLICATION TO SPECTROSCOPIC INTENSITIES INAR-HF, The Journal of chemical physics, 101(7), 1994, pp. 5578-5584
A method for obtaining wave functions from coupled-channel bound state
calculations using log-derivative propagators is presented. Bound sta
tes occur at energies for which the inward and outward log-derivative
solutions match at a central point in the propagation; at such energie
s, the log-derivative matching matrix has one eigenvalue which is zero
. The wave function at the matching point is the eigenvector correspon
ding to this zero eigenvalue. The wave function at other points can be
obtained by back-substitution in the log-derivative propagation equat
ions. The method is tested by calculating infrared intensities for the
Ar-HF van der Waals complex, using the H6(4,3,2) potential.