Publication
The Journal of Chemical Physics
Paper

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

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Abstract

Ab initia LCAO-MO-SCF wavefunctions, approaching Hartree-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.

Date

22 Aug 2003

Publication

The Journal of Chemical Physics

Authors

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