Abinitioselfminus;consistent field (SCF) calculations on borane icosahedra with zero, one, or two substituted carbon atoms

摘要

Restricted Hartreendash;Fock calculations at the doublehyphen;zeta level are performed for the closedhyphen;shell isoelectronic molecules B12Hminus;212, CB11Hminus;12, and 1,12hyphen;C2B10H12. The geometries are optimized and the vibrational spectra are obtained. The behavior of the molecular orbitals upon carbon substitution is analyzed. The results are compared with the available experimental and theoretical results from the literature. The main features of the electronic structure are correctly described at this level of approximation. The new results can aid in the interpretation of photoemission, infrared absorption, and Raman scattering experiments on these molecules.