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QCMP171. 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 Schrödinger equation to calculate absolute intensities between all bound vibrational- rotational levels of two different electronic states of a diatomic molecule. The program computesabsoluteradiativetransition probabilities. The Schrödinger equation is solved numerically by using the Numerov-Cooley method. INTENSITY also offers: * a variable interval numerical integration grid * compatibility withtensioned spline interpolation routines (i.e., subroutine SPLINE) for potential energy curves and transition dipole-moment function * the ability to obtain precise solutions of weakly bound (long-range molecule) levels Lines of Code: 5011 FORTRAN 77 (Microsoft 5.1) |