Apologies for multiple/cross postings.
I recently finished coding a spectral simulation program,
Diatomic, which allows the user to simulate Laser Induced
Fluorescence (LIF), Absorption and Chemiluminescence
(emission) spectra of diatomic molecules. The program is
free for educational and research purposes. For those who
are interested, please visit http://jhunix.hcf.jhu.edu/~xt1.
Before downloading, please read the license information of
the program.
The program is capable of:
*Simulating any intermediate coupling case between Hund
case (a) and Hund case (b).
*Taking account of the leading centrifugal corrections
(up to Lv) as well as fine structure interactions
(spin-orbit, spin-spin and spin-rotation) in the
frequency calculation.
*Taking account of Lambda-type doubling up to Lambda=2,
S=2 in the frequency calculation.
*Simulating relative vibrational intensities in electronic
transitions using either user-specified Franck-Condon
factors or calculated ones using RKR potentials that are
derived from the input vibrational and rotational
constants.
*Taking account of nuclear spin statistics in the
intensity calculation. Taking account of
excitation-detection geometry, polarization and
alignment of the initial-state angular momentum for
LIF simulations.
*Calculating lineshapes for the simulated spectrum.
Gaussian, Lorentzian and Voigt lineshapes are supported
for LIF and absorption. Convolution integration of
Gaussian or Lorentzian intrinsic profile with
instrumental slit transmission function (rectangular
or grating diffraction function) is supported for
chemiluminescence.
*Automatically presenting rotational-line labels on the
graphical spectrum.
*Performing graphical manipulation, magnification and
comparison.
*Customizing reports and printing.
Xiaofeng Tan
Ph.D. Candidate
Johns Hopkins University
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