Am1 computations of c60O2

Zdenek Slanina, Filip Uhlfk, Shyi Long Lee, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The C60O2 structures with a trans (the most distant) arrangement of the oxygen atoms are treated by means of the AM1 quantum-chemical method. Full geometry optimization of the D2h and C2h structures is performed together with vibrational harmonic analysis (the latter structure is lower in energy by about 103 kJ/mol). Low-lying triplet states are pointed out. In the D2h structure the O-bridged C-C bond is elongated to 1.55 A, while in the C<ih is broken.

Original languageEnglish (US)
Pages (from-to)73-88
Number of pages16
JournalFullerene Science and Technology
Volume2
Issue number1
DOIs
StatePublished - Feb 1 1994

ASJC Scopus subject areas

  • Chemical Engineering(all)

Fingerprint Dive into the research topics of 'Am1 computations of c<sub>60</sub>O<sub>2</sub>'. Together they form a unique fingerprint.

  • Cite this