C61H2 fulleroid: AM1 computational study

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

doi:10.1080/15363839408011913

C₆₁H₂ fulleroid: AM1 computational study

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

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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 language	English (US)
Pages (from-to)	13-24
Number of pages	12
Journal	Fullerene Science and Technology
Volume	2
Issue number	1
DOIs	https://doi.org/10.1080/15363839408011913
State	Published - Feb 1 1994

ASJC Scopus subject areas

General Chemical Engineering

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10.1080/15363839408011913

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title = "C61H2 fulleroid: AM1 computational study",

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.",

author = "Zdenek Slanina and Filip Uhlfk and Lee, {Shyi Long} and Ludwik Adamowicz",

year = "1994",

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Y1 - 1994/2/1

N2 - 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.

AB - 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.

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C₆₁H₂ fulleroid: AM1 computational study

Abstract

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