MCSCF calculations for six states of NaH

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): D_e (X¹Σ⁺) = 1.878 (2.12±0.20) eV, R_min (X¹Σ⁺) = 3.609 (3.566) bohr; D_e (A¹Σ⁺) = 1.203 (1.41±0.20) eV, R_min (A¹Σ⁺) = 6.186 (6.062) bohr; and D_e (b³Π) = 0.109 eV, R_min (b³Π) = 4.458 bohr.