C-80, C-86, C-88 - SEMIEMPIRICAL AND AB-INITIO SCF CALCULATIONS

Three complete sets of the isolated-pentagon-rule fullerene isomers ar e considered-C-80 (7 species), C-86 (19 species), and C-88 (35 species ). The interisomeric separation energetics is essentially similar at s emiempirical (AM1, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C-80 set, the HF/4-31G computations explain why the l owest-energy isomer is not experimentally observed. The computations a lso agree with observations on C-86 and C-88. (C) 1997 John Wiley & So ns, Inc.