Positive ions of the first- and second-row transition metal hydrides

Publisher Website
Google Scholar
Abstract
Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters (re,ωe) and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. Owing to the smaller correlation effects in the second-row systems, the theoretical D0 values are probably at least as accurate as for the first row. Therefore, the theorectical D0 values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

This publication has 37 references indexed in Scilit: