Publication
International Journal of Quantum Chemistry
Paper
The lowest excited states of BH
Abstract
Digital computer calculations in SCF MO approximation on the two lowest excited states of BH, 1σ22σ23σ4σ, 3Σ+ and 1Σ+, from 2.0 a.u. out to dissociation are reported. As shown previously by Grimaldi and coworkers [1], these are stable Rydberg states, but it is now shown that the 3Σ+ potential curve on increasing the interatomic distance R goes over a maximum and then becomes a repulsion curve dissociating to normal atoms. The changing characteristics of the 2σ, 3σ and 4σ orbitals as a function of R are described and discussed. Copyright © 1971 John Wiley & Sons, Inc.