C61H2 fulleroid

AM1 computational study

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The C61H2 fulleroid is treated by means of the AM1 quantum-chemical method. Full geometry optimization of its C2v 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
StatePublished - 1994

Fingerprint

harmonic analysis
Harmonic analysis
hexagons
Vibrational spectra
Atoms
optimization
Geometry
geometry
atoms

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Slanina, Z., Uhlik, F., Lee, S. L., & Adamowicz, L. (1994). C61H2 fulleroid: AM1 computational study. Fullerene Science and Technology, 2(1), 13-24.

C61H2 fulleroid : AM1 computational study. / Slanina, Zdenek; Uhlik, Filip; Lee, Shyi Long; Adamowicz, Ludwik.

In: Fullerene Science and Technology, Vol. 2, No. 1, 1994, p. 13-24.

Research output: Contribution to journalArticle

Slanina, Z, Uhlik, F, Lee, SL & Adamowicz, L 1994, 'C61H2 fulleroid: AM1 computational study', Fullerene Science and Technology, vol. 2, no. 1, pp. 13-24.
Slanina, Zdenek ; Uhlik, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik. / C61H2 fulleroid : AM1 computational study. In: Fullerene Science and Technology. 1994 ; Vol. 2, No. 1. pp. 13-24.
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