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Theab initiopotential energy surface and vibrational–rotational energy levels of dilithium monoxide, Li2O
2002
Journal of Chemical Physics
Preserved Fulltext
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
doi:10.1063/1.1476015
fatcat:sdjptlktqrfqbluwnb2av7m4wu