Ground state spectroscopic and thermodynamic properties of AlOminus;, SiNminus;, CPminus;, BSminus;, BOminus;, and CNminus;from Moslash;llerndash;Plesset perturbation theory

摘要

Rotational and vibrational constants in the ground states of the 22 electron negative ions AlOminus;, SiNminus;, CPminus;and BSminus;and their 14 electron analogs BOminus;and CNminus;have been calculated at the MP4SDQ level with two large Gaussian basis sets. Identical calculations have also been carried out on the well known isoelectronic neutral species and used to correct theabinitiovalues ofreand ohgr;eof the ions. Calculations of the heavy atom distances of HCP, HBS, HBO, and HCN were performed to provide additional calibrations for the bond lengths of CPminus;, BSminus;, BOminus;, and CNminus;, respectively. Singles and doubles CI have been used to obtain equilibrium dipole moments and electric field gradients, from which quadrupole coupling constants were derived. Dissociation energies with expected accuracies of at least 5 kcalthinsp;molminus;1were calculated by MP4SDTQ for the negative ions and were used to derive electron affinities for the radical precursors. Proton affinities of the negative ions and Hndash;AB dissociation energies of the triatomic species were calculated at the MP4SDQ level.