Electronic structure of unstable intermediates. I. The electronic structure of some linear triatomic molecules containing boron

摘要

Ab initioLCAOhyphen;MOhyphen;SCF wavefunctions, approaching Hartreehyphen;Fock accuracy have been carried out for the linear molecules, BCN, BNC, BCC, CBC, BBC, and BCB. The optimimum bond lengths for the ground state of these molecules were computed. BNC, BCC, and BCB are predicted to be more stable than their isomers, and in the case of BCC, the ground state configuration is consistent with the results of ESR measurements.