Calculations for diatomic molecular electronic states are carried out using the Rydberg-Klein-Rees (RKR) method of determining potential energy curves, which employs the Born-Openheimer separation of electronic and nuclear motion. Using these potential curves to obtain the electronic wavefunctions, calculations for transition probabilities in various band systems are computed two different ways for comparison: the r-centroid approximate and direct integration methods.
Band-origin wavelengths and wavenumbers, r-centroids, Franck-Condon factors, and electronic transition moments and probabilities (Einstein coefficients) are tabulated below for various band systems of N2, N2+, O2, O2+, and NO. Identical results for many of these band systems were previously published in Gilmore et al. (1992). The results below may differ slightly from the published values owing to a slightly higher data precision of the spectroscopic constants used for the published values; however, the agreement is within the experimental error of the spectroscopic constants.
Calculations for the nitrogen molecule and its ion:
Calculations for the oxygen molecule:
Here are similar calculations for the NO molecule (subject to change depending on further develoments):
Gilmore, F. R., R. R. Laher, and P. J. Espy, Franck-Condon factors, r-centroids, electronic transition moments, and Einstein coefficients for many nitrogen and oxygen band systems, Journal of Physical and Chemical Reference Data 21, p.1005, 1992.
Laher, R. R. and F. R. Gilmore, Improved fits for the vibrational and rotational constants of many states of nitrogen and
oxygen, Journal of Physical and Chemical Reference Data 20, p. 685, 1991.
Last revised: May 25, 1999
Software Developer: Russ Laher and Pat Espy
Webpage by: Russ Laher