THE THEORETICAL DETERMINATION OF THE $Li_{2} B^{1}\Pi_{u}$ POTENTIAL ENERGY CURVE

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1972

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Ohio State University

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The Li2B1Πu potential energy has been calculated with a multi-configuration SCF (MCSCF) wavefunction. Several different types of wave-functions and basis sets have been examined and their accuracy determined. The most accurate wavefunction used predicts a binding energy of 0.3015 eV (84% of the experimental value of 0.362 eV) and a potential hump of 0.0724 eV with its maximum in the vicinity of 10.6 bohr. It is argued that the theoretical value of the hump is an upper bound to the experimental value. This work was supported in part by the National Science Foundation.

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Author Institution: Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology; Battelle Memorial Institute, California Institute of Technology

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http://hdl.handle.net/1811/8979

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1970-1979