화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.7, 5578-5584, 1994
Bound-State Wave-Functions from Coupled-Channel Calculations Using Log-Derivative Propagators - Application to Spectroscopic Intensities in Ar-HF
A method for obtaining wave functions from coupled-channel bound state calculations using log-derivative propagators is presented. Bound states occur at energies for which the inward and outward log-derivative solutions match at a central point in the propagation; at such energies, the log-derivative matching matrix has one eigenvalue which is zero. The wave function at the matching point is the eigenvector corresponding to this zero eigenvalue. The wave function at other points can be obtained by back-substitution in the log-derivative propagation equations. The method is tested by calculating infrared intensities for the Ar-HF van der Waals complex, using the H6(4,3,2) potential.