AM1 computations on seven isolated-pentagon-rule isomers of C80

✍ Scribed by Mei-Ling Sun; Zdeněk Slanina; Shyi-Long Lee; Filip Uhlík

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 438 KB
• Volume: 246
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01084-m

✦ Synopsis

The complete set of seven isolated-pentagon-rule isomers of C80 is described by the AM1 quantum-chemical method, and their energetics is also checked by the SAM1 computations. Considerable temperature effects on the relative stabilities in the system are reported. The ground-state structure is a D5d isomer but at supposed synthetic conditions a structure of a D 2 symmetry is the most populated one. * Corresponding author. On a leave of absence from the Academy of Sciences of the Czech Republic, Prague. Correspondence should be addressed at the NCCU.