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The latest version of Diatomic is
01/20/2009 Diatomic
Diatomic changed to a freeware. Unlock keys are freely available at the Diatomic Forum.

12/12/2006 Diatomic 1.292

This is a bugfixing release of Diatomic. The line labeling code in previous releases was very slow in simulations with relative large number of rotational lines. This release fixes this problem .

12/10/2004 Diatomic 1.286

This bugfixing version fixes a bug that was found in the previous releases of Diatomic 1.28. The bug affects the ASCII Report command and in some cases results in incorrect signs of the spectroscopic constants in the reported file. The bug also affects the correct printout of  line positions and intensities.

03/07/2004 Diatomic 1.285
A bug was found in Diatomic 1.284 in the newly added code that deal with the scaling of multiple vibrational bands with different rotational temperatures. In the previous code, some  fine-structure branches might be left out in the calculation of the rotational partition functions. This bug is fixed in Diatomic 1.285.

02/07/2004 Diatomic 1.284

In this release, several bugs are fixed and several new features are added. The most significant one is the correction of a scaling error in the earlier releases in simulations of multiple vibrational bands with different rotational temperatures. This release also fixes the problematic Tvib button in the Diatomic Parameters 1 of 2 dialog box. In this release, the user is allowed to specify a cutoff rotational quantum number for each vibrational band simulated. The user is also able to turn on/off auto update check.

01/31/2004 Diatomic 1.283

A bug was found in Diatomic 1.282. The code used to validate the input of the newly added field RWF in the Diatomic Parameters 1 of 2 dialog box was left out in version 1.282. It has been added to Diatomic 1.283.

01/30/2004 Diatomic 1.282
A bug was found in Diatomic 1.28. The code in version 1.28 for displaying rotational line labels on the status bar may cause an array out-of-bound error in some simulations and cause the program to crash. The bug was fixed in version 1.282. If you have a file generated by the crashing Diatomic 1.28, please do not open it with Diatomic 1.282. Instead, please start from scratch and the new program won't crash again.

In addition, supports for using a cutoff rotational quantum number for the simulation and rotational weighting factors were added in version 1.282. Refer to the online help about Diatomic Parameters 1 of 2 dialog box for details.

01/26/2004 Diatomic 1.28
Compared to earlier versions, Diatomic 1.28 has the following new features or improvements:
  • The user interface was redesigned. The new interface allows the user to display the simulated graphical spectrum or RKR potential curves and the corresponding textual results in two adjustable “views” in the application window. This provides a much neater interface over those of the old versions.
  • Unlike old versions in which only 2 vibrational terms are supported, Diatomic 1.28 allows up to 32 vibrational terms for each band constant. This allows more accurate simulation of spectra of multiple vibrational bands.
  • Display of the calculated RKR potential curves and text results.
  • RKR and FCF codes are partially rewritten and optimized. Calculations of FCFs are more robust.
  • The line-labeling algorithm was slightly modified to avoid erroneously labeling for rotational lines with J < | Lambda + S | and A < 0.
  • Documentation of the program was partially rewritten. It is more comprehensive and error free.
  • Several bugs found in old versions were fixed.


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