Title of article
Computations on nineteen isolated-pentagon-rule isomers of C86 Original Research Article
Author/Authors
Zden?k Slanina، نويسنده , , Shyi-Long Lee، نويسنده , , Mitsuho Yoshida، نويسنده , , Eiji ?sawa، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 1996
Pages
6
From page
13
To page
18
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.
Journal title
Chemical Physics
Serial Year
1996
Journal title
Chemical Physics
Record number
1057700
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