Dft. Tuan et Rm. Pitzer, ELECTRONIC-STRUCTURES OF C28H4 AND HF-AT-C28H4 AND THEIR IONS - SCF CALCULATIONS, Journal of physical chemistry, 100(15), 1996, pp. 6277-6283
Ab initio restricted Hartree-Fock calculations were performed on the g
round and excited states of C28H4, Hf@C28H4, and their positive and ne
gative ions. Relativistic core potentials were included in the calcula
tions to take account of the relativistic effects of the heavy atom. S
ymmetry-adapted functions were used to reduce the time and effort of t
he computation. Ionization potentials, electron affinities, MO interac
tion diagrams, and population analyses of the systems were obtained. T
hese results and those from our previous studies of Hf@C-28 were used
to interpret the mode of bonding in C28H4 and Hf@C28H4, the mutual wea
kening of the bonding of Hf and 4H to C-28, and the factors that affec
t the bonding. These results can also shed light on the characteristic
s of the bonding of endohedral and exohedral complexes of fullerenes i
n general.