The ab initio potential energy surface and vibrational – rotational energy levels of dilithium monoxide
نویسندگان
چکیده
The equilibrium structure and potential energy surface of dilithium monoxide, Li2O, have been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD~T!, with basis sets of doublethrough quintuple-zeta quality. The effects of core–electron correlation on the calculated molecular parameters were investigated. The vibrational–rotational energy levels of the LiOLi and LiOLi isotopic species were calculated by a variational approach. A comparison with results of recent experimental high-resolution studies is presented. © 2002 American Institute of Physics. @DOI: 10.1063/1.1476015#
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