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Spectroscopic Potential Energy Surfaces for the 1 2A′, 2 2A′, and 1 2A″ Electronic States of BeOH

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posted on 2015-10-01, 00:00 authored by Ivo Forsung Chi Mbapeh, Sarah C. Galleguillos Kempf, Per Jensen
We refine analytical representations of the potential energy surfaces for the 1 2A′, 2 2A′, and 1 2A″ electronic states of BeOH in simultaneous least-squares fittings of experimental and ab initio data. These optimizations are carried out with the MORBID and RENNER programs, using input data from Mascaritolo, Merritt, Heaven, and Jensen (Experimental and Theoretical Characterization of the 22A′-12A′ Transition of BeOH/D. J. Phys. Chem. A. 2013, 117, 13654−13663). With the refined potential energy surfaces, we make predictions of energy levels for BeOH/D that have not been experimentally determined so far. We hope that these predictions will permit further assignments to be made in the electronic spectra of BeOH/D.