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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
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* 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
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