The ab initio potential energy surface and vibration-rotational energy levels of dilithium monoxide, Li_2O

摘要

The equilibrium structure and potential energy surface of dilithium monoxide, Li_2O, have been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD(T), with basis sets of double-through quintuple-zeta quality. The effects of core-electron correlation on the calculated molarcular parameters were investigated. The vibrational-rotational energy levels of the ~7LiO~7Li and ~6LiO~7Li isotopic species were calculated by a variational approach. A comparison with results of recent experimental high-resolution studies is presented.