Author/Authors :
Zden?k Slanina، نويسنده , , Shyi-Long Lee، نويسنده , , Mitsuho Yoshida، نويسنده , , Eiji ?sawa، نويسنده ,
Abstract :
The complete set of nineteen isolated-pentagon-rule isomers of C86 is described by the SAM1 (semi-ab-initio model 1) quantum-chemical method, and their energetics are checked by ab initio SCF computations. Considerable temperature effects on the relative stabilities in the system are found. The ground state structure is a C2 isomer but at elevated temperatures other structures also become significant.
