The barrier to dissociation in the <i>B</i> 2<i>A</i>1′ state of the methyl radical

Abstract

Making use of internally contracted multireference configuration interaction and a large basis set of 213 contracted Gaussian-type orbitals, the barrier height to dissociation in the B̃ 2A1′ state of the methyl radical was obtained to be 2417 cm−1, in very good agreement with a recent experimental estimate of 2200 cm−1. The equilibrium bond lengths in the X̃ 2A1″ and B̃ 2A1′ states are 1.076 and 1.109 Å, respectively.