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On firsthyphen;row diatomic molecules and local density models

机译:On firsthyphen;row diatomic molecules and local density models

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The totalXagr; energy accurate to 0.3 eV is computed for H2, B2, C2, N2, O2, CO, and F2. Relative to experiment, theXagr; model (agr;=0.7) is accurate to within Dgr;Re=0.1 bohr, Dgr;De=2 eV, and Dgr;ohgr;e=300 cmminus;1for these molecules. Except for the lightest firsthyphen;row diatomic molecules, theXagr; and experimental dissociation energies are bracketed by those of the Hartreendash;Fock model (from below) and the Local Spin Density model (from above).

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