Theoretical studies on the structure of isobutane and the tertiary-butyl radical

Ab initio SCF calculations are reported for the structure of isobutane and the tertiary-butyl radical. The calculation provides valuable information for the structure of the methyl groups in isobutane. For the tertiary-butyl radical, only one minimum is found on the ground state potential energy surface which corresponds to a nonplanar C3v geometry. © 1981 American Institute of Physics.