Ab initio study of the electronic spectrum of C2H2+: Investigation of structure of spectra involving low-lying doublet electronic states

摘要

Ab initio calculated potential energy surfaces for low-lying doublet electronic slates of C2H2+ are employed to investigate the structure, of spectra involving these species. Particular attention is paid to the X (2)Pi(u), A (2)A(g), and B (2)Sigma(u)(+) 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. (C) 1998 American Institute of Physics. [S0021-9606(98)30632-7]. [References: 46]