October 25, 2009
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Description of Diatomic 18.104.22.168
Spectral simulation program for diatomic molecules
Diatomic is a spectral simulation program for diatomic molecules. It allows the user to simulate laser-induced fluorescence, absorption, and emission spectra of diatomic molecules. The program assumes the electric dipole selection rules.
• Simulation of any intermediate coupling case between the Hund case (a) and Hund case (b).
• Taking account of leading centrifugal corrections (up to Lv) as well as fine structure interactions (spin-orbit, spin-spin and spin-rotation) in the simulation.
• Allowing up to 32 vibrational terms for each band constant.
• Using either the user specified Franck-Condon factors (FCF) or calculating the FCFs from RKR potentials derived from the input vibrational and rotational constants.
• Taking account of the Lambda-type doubling up to L = 2, S = 2 in the simulation.
• Taking account of nuclear spin statistics in the simulation.
• Taking account of excitation-detection geometry, polarizations, and spatial alignment of the initial-state angular momentum in LIF simulations.
• Supporting various lineshapes: Gaussian, Lorentzian, and Voigt lineshapes are supported for LIF and absorption. Instrumental slit transmission functions (rectangular and grating diffraction function) are supported for emission.
• Displaying both the graphical spectrum or RKR potential curves, and text results on an integrated user interface.
• Automatic labeling of rotational lines on the simulated graphical spectrum.
• Supporting basic graphical manipulations and comparison of the simulated spectrum with an user imported spectrum.
• Customizing and printing reports.
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