PRACTICAL APPLICATION OF EXTENDED VALENCE BOND DIATOMIC CALCULATIONS TO THE METHOD OF DIATOMICS-IN-MOLECULES FOR NEHE+2

Potential energy curves for the lowest two 2Σ states and the lowest 2Π state of NeHe+ were calculated using the valence bond method with minimal and extended basis sets. It is shown how this ab initio information, together with information on the He2, He 2+, and NeHe molecules obtained from other sources, can be incorporated into a minimal basis diatomics-in-molecules (DIM) description of NeHe2+. Particular emphasis is given to the incorporation of the extended ab initio wave functions into the DIM procedure. Two sets of semiempirical DIM potential energy surfaces for NeHe2+ were computed using the minimal and extended valence bond diatomic wave functions and energies as input. These surfaces are compared and discussed with regard to other electronic structure calculations on NeHe2 +. The lower potential surfaces for NeHe2+ are particularly relevant to the collision-induced dissociation of He 2+ by Ne to form Ne+ ions. © 1979 American Institute of Physics.