Open-shell calculation on molecules with icosahedral symmetry

Gregori Klimko; Michael Mestechkin; Gennadi Whyman

doi:10.1007/BF00672880

Open-shell calculation on molecules with icosahedral symmetry

Gregori Klimko, Michael Mestechkin, Gennadi Whyman

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19 Scopus citations

Abstract

The ground and excited states of footballene C₆₀ and dodecahedral C₂₀ carbon species and their ions are calculated in the π-electron approximation by means of Roothaan's open-shell method adjusted for systems of icosahedral symmetry. Ionization potentials and electron affinities are presented. The lowest singlet and triplet transitions of all possible symmetry types of the I_h-group are obtained for these molecules by a Cl method including all singly excited configurations.

Original language	English
Pages (from-to)	489-492
Number of pages	4
Journal	Structural Chemistry
Volume	2
Issue number	5
DOIs	https://doi.org/10.1007/BF00672880
State	Published - Aug 1991
Externally published	Yes

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title = "Open-shell calculation on molecules with icosahedral symmetry",

abstract = "The ground and excited states of footballene C60 and dodecahedral C20 carbon species and their ions are calculated in the π-electron approximation by means of Roothaan's open-shell method adjusted for systems of icosahedral symmetry. Ionization potentials and electron affinities are presented. The lowest singlet and triplet transitions of all possible symmetry types of the Ih-group are obtained for these molecules by a Cl method including all singly excited configurations.",

author = "Gregori Klimko and Michael Mestechkin and Gennadi Whyman",

year = "1991",

month = aug,

doi = "10.1007/BF00672880",

language = "אנגלית",

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AU - Mestechkin, Michael

AU - Whyman, Gennadi

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N2 - The ground and excited states of footballene C60 and dodecahedral C20 carbon species and their ions are calculated in the π-electron approximation by means of Roothaan's open-shell method adjusted for systems of icosahedral symmetry. Ionization potentials and electron affinities are presented. The lowest singlet and triplet transitions of all possible symmetry types of the Ih-group are obtained for these molecules by a Cl method including all singly excited configurations.

AB - The ground and excited states of footballene C60 and dodecahedral C20 carbon species and their ions are calculated in the π-electron approximation by means of Roothaan's open-shell method adjusted for systems of icosahedral symmetry. Ionization potentials and electron affinities are presented. The lowest singlet and triplet transitions of all possible symmetry types of the Ih-group are obtained for these molecules by a Cl method including all singly excited configurations.

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Open-shell calculation on molecules with icosahedral symmetry

Abstract

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