Fitting potential energy curves for diatomic molecules using experimental line intensities.

Spectrochim Acta A Mol Biomol Spectrosc

Department of Physics, Sofia University, 5 James Bourchier Boulevard, 1164 Sofia, Bulgaria.

Published: February 2012

The existing routines for construction of experimental potential energy curves for diatomic molecules are based mainly on transition frequencies while the line intensities are seldom used. Some of the reasons for this are experimental: the line intensities are usually measured with much higher uncertainty. Other are numerical and the main problem is to fix the sign of the overlap integrals since the line intensity depends on their square. In this contribution a simple approach is proposed for solving this problem.

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http://dx.doi.org/10.1016/j.saa.2011.10.059DOI Listing

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