Computations on nineteen isolated-pentagon-rule isomers of C-86

被引：31

作者：

Slanina, Z ^{[1
]}

Lee, SL ^{[1
]}

Yoshida, M ^{[1
]}

Osawa, E ^{[1
]}

机构：

[1] TOYOHASHI UNIV TECHNOL, DEPT KNOWLEDGE BASED INFORMAT ENGN, TOYOHASHI, AICHI 441, JAPAN

来源：

CHEMICAL PHYSICS | 1996年 / 209卷 / 01期

关键词：

D O I：

10.1016/0301-0104(96)00113-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The complete set of nineteen isolated-pentagon-rule isomers of C-86 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 C-2 isomer but at elevated temperatures other structures also become significant.

引用

页码：13 / 18

页数：6

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