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477. INTENSITY: Transition Probabilities for Diatomic
Molecules
by Warren T. Zemke, Department of Chemistry, Wartburg College, Waverly, Iowa 50688 and William C. Stwalley, Department of Chemistry and Iowa Laser Facility, University of Iowa, Iowa City, Iowa 52242 INTENSITY is a program for solving the radial Schroedinger equation to calculate absolute intensities between all bound vibrational-rotational levels of two different electronic states of a diatomic molecule. The program computes absolute radiative transition probabilities. The Schroedinger equation is solved numerically using the Numerov-Cooley method. This program also offers: 1. a variable interval numerical integration grid 2. compatibility with tensioned spline interpolation routines (i.e., subroutine SPLINE*) for potential energy curves and transition dipole-moment function 3. the ability to obtain precise solutions of weakly bound (long-range molecule) levels _________ * Subroutine SPLINE is a program by Kurt Kaiser, Southern Illinois University at Edwardsville and is used to generate coefficients for use by subroutine F, which in turn generates analytical potential functions. NOTE:To utilize QCPE 477 is is necessary to have an appropriate spline fit routine. The routine which has been used in the past with QCPE 477 is now available as QCPE 478 (SPLINE). It is not necessary to order this separately, as it is included with QCPE 477. FORTRAN IV (IBM) Lines of Code: 5011 |