title: Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide.
abstract: The accurate potential energy surface of beryllium monohydroxide, BeOH, in its ground electronic state X 2A' has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The BeOH molecule was confirmed to be bent at equilibrium, with the BeOH angle of 141.2° and the barrier to linearity of 129 cm-1. The vibration-rotation energy levels of the BeOH and BeOD isotopologues were predicted using a variational approach and compared with recent experimental data. The results can be useful in a further analysis of high-resolution vibration-rotation spectra of these interesting species. © 2016 Wiley Periodicals, Inc.
authors: Department of Chemistry, Adam Mickiewicz University, Poznań, 61-614, Poland.
authors: Jacek
authors: J
authors: Koput
keywords: beryllium monohydroxide; potential energy surface; structure; vibration-rotation energy levels