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DParFit 3.0
A Computer Program for Fitting Multi-Isotopomer Diatomic Molecule Spectra
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I am pleased to advertise the release of Version 3.0 of DParFit (Diatomic
PARameter FITting), a flexible and robust computer 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 expressions
for the molecular energy levels. This program allows simultaneous fits to
any combination of microwave, infrared or electronic vibrational bands, PAS
data, fluorescence series or input Bv values, involving one or more
electronic states and one or more isotopomers. The levels for each
electronic state may be represented in a variety of ways, and Lambda doubling
or spin-rotation splittings are 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 from the "Computer Programs" link on the www site:
http://leroy.uwaterloo.ca
This code has 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. New features implemented in this release include:
* doublet sigma states may be treated
* the incorrect isotopomer mass-scaling if Lambda-doubling parameters in
earlier versions is corrected
* PAS data may now be treated explicitly
* for any one or more electronic states, the level energies may be represented
by individual term values for each level involved in the spectra
* vibrational energies and Bv values may be represented by Tellinghuisen's
"MXS" mixed Dunham/Near-Dissociation0Expansion functions
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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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