Theoretical study of optical excitations of linear C4-

Ludwik Adamowicz

doi:10.1016/0301-0104(91)89007-W

Theoretical study of optical excitations of linear C₄^-

Ludwik Adamowicz

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Abstract

Photoelectron vertical excitations of the C₄^- linear cluster are determined using the first-order correlation orbital method and the coupled cluster method. Excitation energies for the calculated states of C₄^- are, respectively: 1.24 eV (²Σ_g⁺), 1.63 eV (²Σ_u⁺), 2.91 eV (²Π_u), 3.45 eV (⁴Π_u), 3.78 eV ((2) ²Π_u) and 5.16 eV (²Φ_u). The first four excitations are below the electron ejection threshold of 3.75 eV, the fifth lies at the threshold, and the sixth is a metastable state.

Original language	English (US)
Pages (from-to)	387-394
Number of pages	8
Journal	Chemical Physics
Volume	156
Issue number	3
DOIs	https://doi.org/10.1016/0301-0104(91)89007-W
State	Published - Oct 15 1991

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Theoretical study of optical excitations of linear C4-",

abstract = "Photoelectron vertical excitations of the C4- linear cluster are determined using the first-order correlation orbital method and the coupled cluster method. Excitation energies for the calculated states of C4- are, respectively: 1.24 eV (2Σg+), 1.63 eV (2Σu+), 2.91 eV (2Πu), 3.45 eV (4Πu), 3.78 eV ((2) 2Πu) and 5.16 eV (2Φu). The first four excitations are below the electron ejection threshold of 3.75 eV, the fifth lies at the threshold, and the sixth is a metastable state.",

author = "Ludwik Adamowicz",

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PY - 1991/10/15

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N2 - Photoelectron vertical excitations of the C4- linear cluster are determined using the first-order correlation orbital method and the coupled cluster method. Excitation energies for the calculated states of C4- are, respectively: 1.24 eV (2Σg+), 1.63 eV (2Σu+), 2.91 eV (2Πu), 3.45 eV (4Πu), 3.78 eV ((2) 2Πu) and 5.16 eV (2Φu). The first four excitations are below the electron ejection threshold of 3.75 eV, the fifth lies at the threshold, and the sixth is a metastable state.

AB - Photoelectron vertical excitations of the C4- linear cluster are determined using the first-order correlation orbital method and the coupled cluster method. Excitation energies for the calculated states of C4- are, respectively: 1.24 eV (2Σg+), 1.63 eV (2Σu+), 2.91 eV (2Πu), 3.45 eV (4Πu), 3.78 eV ((2) 2Πu) and 5.16 eV (2Φu). The first four excitations are below the electron ejection threshold of 3.75 eV, the fifth lies at the threshold, and the sixth is a metastable state.

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VL - 156

SP - 387

EP - 394

JO - Chemical Physics

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IS - 3

ER -

Theoretical study of optical excitations of linear C₄^-

Abstract

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