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399. MORSEX: Matrix Elements in a Basis of Morse-Oscillator
Eigenfunctions
by Kunizo Onda and Donald G. Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455 This program computes the matrix elements
gnm =
where fn and fm are eigenfunctions of a rotationless
Morse oscillator and g(r) is an arbitrary function of r
supplied by the user. For example, g(r) might be the
dipole moment as function of internuclear distance for
a diatomic.The method used is Gauss-Hermite
quadrature. This program is faster than QCPE 203 for a
Morse oscillator but less general, since QCPE 203 can
be used for arbitrary potential functions.
For further information, please see:
D. G. Truhlar and K. Onda, Phys. Rev. A, 23, 973
(1981).
FORTRAN IV (CDC Cyber 74)
Lines of Code: 540
Recommended Citation: K. Onda and D. G. Truhlar, QCPE
13, 399 (1981).
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