Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH2

The equilibrium structure and potential energy surface of beryllium dihydride BeH2 in its ground electronic state have been determined from highly accurate ab initio calculations. The vibration-rotation energy levels of three isotopomers BeH2, BeD2, and BeHD were predicted using the variational method. The calculated spectroscopic constants are in remarkably good agreement with the existing experimental data (sub-cm(-1) accuracy) and should be useful in a further analysis of high-resolution vibration-rotation spectra of all three isotopomers. (c) 2006 American Institute of Physics.