iOpenShell » Software announcements » New Diatomic Release

New Diatomic Release

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Author Post
Registered: Jan 2009
Posts: 1
Dear Colleagues,

Apology for cross post.

A new version (v1.4.1.1) of Diatomic is available at Since this version, Diatomic will be released as 100% freeware. 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. The following are some feature highlights of Diatomic:

* 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.

Thank you for your attention.

Xiaofneg Tan, Ph.D.
CyberWit, Inc.
Looks interesting. Will there be any extensions to this program? Is it compatible with other platforms like MatLab or Mathematica?
Waiting for the release..
Registered: Jan 2012
Posts: 1
Location: Cleveland, Ohio, USA
Nice Information


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Registered: Mar 2013
Posts: 17
Location: Los Angeles, CA
Thanks for sharing such a nice information.....;;

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iOpenShell » Software announcements » New Diatomic Release