Theab initiopotential energy surface and vibrational–rotational energy levels of dilithium monoxide, Li2O

Jacek Koput, Kirk A. Peterson
2002 Journal of Chemical Physics  
The equilibrium structure and potential energy surface of dilithium monoxide, Li 2 O, have been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD͑T͒, with basis sets of double-through quintuple-zeta quality. The effects of core-electron correlation on the calculated molecular parameters were investigated. The vibrational-rotational energy levels of the 7 LiO 7 Li and 6 LiO 7 Li isotopic species were calculated by a variational approach. A comparison with
more » ... esults of recent experimental high-resolution studies is presented.
doi:10.1063/1.1476015 fatcat:sdjptlktqrfqbluwnb2av7m4wu