Even-tempered atomic orbitals. V. SCF calculations of trialkali ions with pseudoscaled, nonorthogonal AO bases

Abstract

Ab initia self-consistent-field calculations are reported for the triatomic alkali ions H3+, Li3+, Na 3+, Li2H+, Na2H +, LiH2+, NaH+2, Li 2Na+, LiNa2+, and their diatomic and monatomic dissociation products. Equilibrium conformations are determined and regularities in the interatomic distances are elucidated. Dissociation energies are calculated and all species are predicted to be stable by more than 30 kcal/mole, with the exception of LiH2+ and NaH 2+ for which an SCF binding energy of less than 5 kcal/mole is found. Population analyses are discussed. Available experimental information is correlated with the theoretical findings. The calculations are carried out using basis sets of pseudoscaled even-tempered contracted Gaussian atomic Orbitals which are found to perform very well.