Ab initio MRD-CI study of the electronic spectrum of linear C_5H~+

摘要

Ab initio multi-reference configuration interaction (MRD-CI) calculations are performed to predict the vertical electronic spectrum of linear C_5H~+, a species of astrophysical interest. Two transitions at 5.48 eV (1~1∑~+ ← X~1∑~+) and 5.73 eV (2~1∑~+ ← X~1∑~+) are computed with relatively large oscillator-strength. In addition the first dipole-allowed electronic transition is calculated at 2.52 eV (1~1∏ ← X~1∑~+).