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DSParFit 1.0
A Computer Program for Fitting Multi-Isotopomer Diatomic Molecule Spectra
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I am pleased to advertise the availability of a flexible, robust computer
program for performing least-squares fits of large and/or diverse data sets
for diatomic molecules in singlet electronic states, to parameterized
expressions for the molecular energy levels. This program allows
simultaneous fits to any combination of microwave, infrared or electronic
vibrational bands, fluorescence series or input Bv values, involving one or
more singlet electronic states and one or more isotopomers. The levels for
each electronic state may be represented in a variety of ways, and Lambda
doubling is explicitly allowed for. Data for multiple isotopomers of a
single molecular system may be treated simultaneously in combined-isotopomer
analyses in order both to obtain compact unified energy level descriptions,
and to facilitate the determination of atomic-mass-dependent Born-Oppenheimer
and first-order semiclassical breakdown correction terms. The source code
and Program Manual for DSParFit may be obtained at the www site:
http://theochem.uwaterloo.ca/~leroy/
This code has already been successfully applied to a wide variety of cases
which are described in more than a dozen publications. Illustrative input and
output files are presented in the manual, and sample data files are distributed
with the code.
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Robert J. Le Roy Office: ESC-332
Professor of Chemistry Phone: (519)888-4567, X-4051
University of Waterloo FAX: (519)746-0435
Waterloo, Ontario N2L 3G1, Canada e-mail: [log in to unmask]
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