MCSCF calculations for six states of NaH

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Abstract
Ab initio multiconfiguration self‐consisting‐field calculations are reported for the energies, electronic wavefunctions, and one‐electron properties of the X1Σ+, A1Σ+, B1Π, a3Σ+, b3Π, and c3Σ+ states of NaH over a wide range of internuclear distances. In these calculations, only the two valence electrons are correlated. Three states (X1Σ+, A1Σ+, and b3Π) were found to be bound, with the following dissociation energies and internuclear separations (with known experimental values in parentheses): De (X1Σ+) = 1.878 (2.12±0.20) eV, Rmin (X1Σ+) = 3.609 (3.566) bohr; De (A1Σ+) = 1.203 (1.41±0.20) eV, Rmin (A1Σ+) = 6.186 (6.062) bohr; and De (b3Π) = 0.109 eV, Rmin (b3Π) = 4.458 bohr.