Ab initio study on the structure and vibration-rotation energy levels of dilithium monofluoride

摘要

The equilibrium structure and potential energy surfaces of dilithium monofluoride, Li2F, and its cation have been determined from accurate ab initio calculations. The vibration-rotation-spin energy levels in the electronic ground state of three isotopomers (Li2F)-Li-7, (Li2F)-Li-6, and (LiFLi)-Li-7-Li-6 have been predicted using the variational method. The calculated spectroscopic constants can be useful in future analyses of rotationally resolved spectra of all the species in question. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2996108]