title: Spectroscopic Potential Energy Surfaces for the 1 (2)A', 2 (2)A', and 1 (2)A″ Electronic States of BeOH.
abstract: We refine analytical representations of the potential energy surfaces for the 1 (2)A', 2 (2)A', and 1 (2)A″ 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 2(2)A'-1(2)A' 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.
authors: FB C-Physikalische und Theoretische Chemie, Bergische Universität , D-42097 Wuppertal, Germany.
authors: Ivo
authors: I
authors: Forsung Chi Mbapeh
authors: FB C-Physikalische und Theoretische Chemie, Bergische Universität , D-42097 Wuppertal, Germany.
authors: Sarah C Galleguillos
authors: SC
authors: Kempf
authors: FB C-Physikalische und Theoretische Chemie, Bergische Universität , D-42097 Wuppertal, Germany.
authors: Per
authors: P
authors: Jensen