Theoretical prediction of the potential curves for the lowest-lying states of the C2+ molecular ion

Publisher Website
Google Scholar
Abstract
Ab initio MRD–CI potential curves have been calculated for C2+ in its first 16 electronic states and vertical transition energies Tv have been computed for a number of higher‐lying species, all of which correlate with the first dissociation limit C(3Pg)+C+(2Pu). The ground state of this molecular ion is found to be X 4Σg− while the first excited state is 1 2Πu, with a calculated Te value of 0.84 eV. On the basis of this work the C2 I.P. value known experimentally is ascribed to the a 3Πu→1 2Πu process while the transition involving both ground states appears to be difficult to detect experimentlly. Thus, the measured De value for C+2 should involve fragmentation of the 1 2Πu states as well. A comparison with previous calculations which attempt to estimate the correlation energies of the various C+2 states in a semiempirical manner shows very large discrepancies, both in the transition energies themselves and in the ordering of these states. Finally the assignment for the Meinel experimental band system at 4.98 eV as a 2Σ−g←2Πu transition in C+2 is not supported by the present theoretical study.