C61H2 fulleroid: AM1 computational study

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

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

The C61H2 fulleroid is treated by means of the AMI quantum-chemical method. Full geometry optimization of its Cv structure is performed together with vibrational harmonic analysis. The computed length of the C-C bond between two cage-hexagons bridged by the tetrahedral C atom is 1.579 A. Vibrational frequencies and their IR intensities are reported.

Original languageEnglish (US)
Pages (from-to)13-24
Number of pages12
JournalFullerene Science and Technology
Volume2
Issue number1
DOIs
StatePublished - Feb 1 1994

ASJC Scopus subject areas

  • Chemical Engineering(all)

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