Abstract
A b 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
