Etude theorique des spectres photoelectronique et ultraviolet de l'anion CN −

Abstract

Molecular orbital configuration interaction (MOCl) ab initio calculations were carried out in order to reproduce the photoionisation spectrum and the UV spectrum of the CN − anion. The photoionisation spectrum is compared with the one obtained experimentally for NaCN, which is dominated by emission from CN −. The potential curves of the first excited states of CN − were calculated. A 3 Σ + state was found at 6.24 eV above the ground state (at the equilibrium distance) and a 3 π state was found at 3.80 eV above the ground state. The first electronic transition was found to be 3Σ +→ X 1Σ + rather than 3π→ X 1Σ + as supposed until now.