J. Pacansky, R.J. Waltman
Journal of Physical Chemistry
Extensive restricted Hartree-Fock (RHF) calculations are reported for the ground-state potential energy surface for the methyl radical. The surface, formed by computing total energy as a function of pyramidal bending and symmetric stretching of the C-H bonds, clearly reveals that a planar structure corresponds to the minimum energy. Both unrestricted Hartree-Fock (UHF) and RHF calculations using Gaussian-type orbitals give a nonplanar structure; however, calculations utilizing larger basis sets always obtain a geometry which is planar. These results accentuate the problems associated with basis sets that are "inadequate". © 1982 American Chemical Society.
J. Pacansky, R.J. Waltman
Journal of Physical Chemistry
N. Honjou, J. Pacansky, et al.
JACS
J. Pacansky, D.W. Brown
Journal of Physical Chemistry
J. Pacansky, R.J. Waltman, et al.
Journal of Physical Chemistry