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DPotFit 1.0
A Computer Program for Fitting Multi-Isotopologue Diatomic Molecule Spectra
directly to analytic potential energy functions
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I am pleased to advertise the release of Version 1.0 of program DPotFit
(Diatomic POTential FITting), a flexible and robust FORTRAN program for
performing least-squares fits of large and/or diverse data sets for diatomic
molecules in singlet or doublet-sigma electronic states, to parameterized
analytic expressions for the potential energy function. This program allows
simultaneous fits to any combination of microwave, infrared or electronic
vibrational bands, PAS data, or fluorescence series, involving one or more
electronic states and one or more isotopologues. The potential energy curve
for each electronic state may be represented using one of four families of
flexible functions, and Lambda doubling or spin-rotation splittings are
explicitly allowed for. Data for multiple isotopologues of a single
molecular system may be treated simultaneously in combined-isotopologue
analyses in order both to obtain compact unified energy level descriptions,
and to facilitate the determination of atomic-mass-dependent Born-Oppenheimer
breakdown radial strength functions. The source code and Program Manual for
DPotFit may be obtained from the www site:
http://leroy.uwaterloo.ca/programs/
This code has been successfully applied to a wide variety of cases which are
described in a number of 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
Professor of Chemistry
University of Waterloo Phone: (519)888-4051
Waterloo, Ontario N2L 3G1, Canada FAX: (519)746-0435
www: http://leroy.uwaterloo.ca e-mail: [log in to unmask]
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