ChemInform Abstract: PRACTICAL APPLICATION OF EXTENDED VALENCE BOND DIATOMIC CALCULATIONS TO THE METHOD OF DIATOMICS‐IN‐MOLECULES FOR NEHE+2

Abstract

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 NeHe+2. 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 NeHe+2 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 NeHe+2. The lower potential surfaces for NeHe+2 are particularly relevant to the collision‐induced dissociation of He+2 by Ne to form Ne+ ions.