Ab initio study of the electronic spectrum of C<inf>2</inf>H<inf>2</inf>⁺: Investigation of structure of spectra involving low-lying doublet electronic states

Abstract

Ab initio calculated potential energy surfaces for low-lying doublet electronic states of C2H2+ are employed to investigate the structure of spectra involving these species. Particular attention is paid to the X2Πu, A2Ag, and B2Σu+ states arising by loss of an electron from one of the three uppermost molecular orbitals populated in the ground electronic state of the neutral molecule. © 1998 American Institute of Physics.