An Accurate Ab Initio Calculation on Potential of the Ground States of the He and Li Atoms

Abstract

Abstract: Potential energy curves of the ground state of the He-Li system are determined byusing efficient basis set 6-311++G(3df,3pd)augmented with midbond functions{3s3p3d2f}at the MP4SDTQ,QCISD(T)and CCSD(T)levels.The full counterpoise(FCP)method is applied for the BSSEcorrection.Our calculations indicate a well depth of about(7.0±0.4)×10^-6 a.u.at the around r_e= 11.6 a.u.The results are in very goodagreement with Das and Wahl′s MCSCFvalues, but differ in the experimentally determinedmodel potentials for well.depth deduced by Dehmer and Wharton.

Key words: HeLi, Weak interaction potential, MP4SDTQ, QCISD(T), CCSD(T)

TrendMD:

WANGG Yi-Bo. An Accurate Ab Initio Calculation on Potential of the Ground States of the He and Li Atoms[J]. Chem. J. Chinese Universities, 1996, 17(4): 630.

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