The equilibrium structure of C70. An ab initio Hartree-Fock study
作者： Gustavo E. Scuseria
DOI: 10.1016/0009-2614(91)85148-P
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摘要: Abstract Ab initio self-consistent field (SCF) Hartree—Fock (HF) calculations employing basis sets of double-zeta plus polarization (dzP) quality are reported for C 70 . The D 5h rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent 60 except a ring ten carbon atoms that give rise to central band five hexagons composed aromatic CC bonds. calculated ionization potential (7.6 eV) in excellent agreement with recent experimental measurements.
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