An ab initio study on the ground and low-lying doublet electronic states of linear C<inf>2</inf>As

Abstract

The present study is closely related to a recently published paper on the X2Π-12Δ spectral system of C2As [S. Jerosimić, Lj. Stojanović, M. Perić, J. Chem. Phys. 133 (2010) 024307]. Here we report the results of ab initio calculations of the geometry, adiabatic excitation energies and electric dipole moments of the low-lying doublet electronic states of linear C2As. We also discuss some peculiar details of the vibronic and spin-orbit structure in the X2Π and 12Δ states, being the subject of our previous paper. The results for transition moments between the vibronic energy levels within the ground electronic state are presented. The aim of the present study is to motivate new experimental studies on the title molecule and to facilitate the interpretation of the results of these investigations. © 2010 Elsevier B.V. All rights reserved.