The ab initio potential energy surface and vibrational-rotational energy levels of dilithium monoxide, Li20

June 1, 2002

Journal Article

The ab initio potential energy surface and vibrational-rotational energy levels of dilithium monoxide, Li20

Abstract

The equilibrium structure and potential energy surface of lithium monoxide, Li2O, has 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 molecular parameters were investigated. The vibrational-rotational energy levels of the 7LiO7Li and 6LiO7Li isotopic species were calculated by a variational approach. A comparison with results of recent experimental high-resolution studies is presented.

Revised: September 11, 2002 | Published: June 1, 2002

Citation

Koput J., and K.A. Peterson. 2002. The ab initio potential energy surface and vibrational-rotational energy levels of dilithium monoxide, Li20. Journal of Chemical Physics 116, no. 21:9255-9260. PNNL-SA-35806.