Theoretical studies on excited states of Ne2. I. MRD-CI potential energy curves

Abstract

Using a 5s3p contracted Gaussian basis with d‐polarization functions and 3s, 4s, 3p, and 4p diffuse functions, potential energy curves for excited states of Ne₂ dissociating to Ne+Ne* (3s,3p,4s) were calculated by the MRD‐CI method. Five singlet and triplet states each of Σ⁺_g Σ⁺_u, Π_g, and Π_u type, and one singlet and triplet state of Δ_g and Δ_u type were considered. The features of the potential curves are discussed and compared with those obtained by previous workers.