A b i n i t i o self−consistent field (SCF) calculations on borane icosahedra with zero, one, or two substituted carbon atoms

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Abstract
Restricted Hartree–Fock calculations at the double‐zeta level are performed for the closed‐shell isoelectronic molecules B12H−212, CB11H−12 , and 1,12‐C2 B10 H12 . 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.

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