The valence and dipole-bound states of the cyanomethide ion, CH2CN-

Gennady L. Gutsev; Ludwik Adamowicz

doi:10.1016/0009-2614(95)01097-S

The valence and dipole-bound states of the cyanomethide ion, CH₂CN^-

Gennady L. Gutsev, Ludwik Adamowicz

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Abstract

The electronic and geometrical structures of the cyanomethyl radical, CH₂CN, and cyanomethide ion, CH₂CN^-, are investigated with the Hartree-Fock method, Møller-Plesset perturbation theory and coupled cluster theory. It is found that the lowest singlet and triplet dipole-bound states (¹B₁ and ³B₁) of the anion correspond to a σ-attachment of the extra electron to the ground (²B₁, C_2v state of the CH₂CN radical. The ground valence (¹A′, C_s) anionic state results from a π-attachment, which leads to some pyramidalization of the flat configuration of the neutral parent. The calculated electron affinities of CH₂CN with respect to both anionic states are in good agreement with the experimental data.

Original language	English (US)
Pages (from-to)	245-250
Number of pages	6
Journal	Chemical Physics Letters
Volume	246
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(95)01097-S
State	Published - Nov 24 1995

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(95)01097-S

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title = "The valence and dipole-bound states of the cyanomethide ion, CH2CN-",

abstract = "The electronic and geometrical structures of the cyanomethyl radical, CH2CN, and cyanomethide ion, CH2CN-, are investigated with the Hartree-Fock method, M{\o}ller-Plesset perturbation theory and coupled cluster theory. It is found that the lowest singlet and triplet dipole-bound states (1B1 and 3B1) of the anion correspond to a σ-attachment of the extra electron to the ground (2B1, C2v state of the CH2CN radical. The ground valence (1A′, Cs) anionic state results from a π-attachment, which leads to some pyramidalization of the flat configuration of the neutral parent. The calculated electron affinities of CH2CN with respect to both anionic states are in good agreement with the experimental data.",

author = "Gutsev, {Gennady L.} and Ludwik Adamowicz",

note = "Funding Information: We wish to acknowledge the CAST grant program administered by the National Research Council to support GLG{\textquoteright}s visit to the University of Arizona. This study was also supported by a grant from the office of Health and Environmental Research of the Department of Energy (No. DEFG 0393ER61605).",

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doi = "10.1016/0009-2614(95)01097-S",

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T1 - The valence and dipole-bound states of the cyanomethide ion, CH2CN-

AU - Gutsev, Gennady L.

AU - Adamowicz, Ludwik

N1 - Funding Information: We wish to acknowledge the CAST grant program administered by the National Research Council to support GLG’s visit to the University of Arizona. This study was also supported by a grant from the office of Health and Environmental Research of the Department of Energy (No. DEFG 0393ER61605).

PY - 1995/11/24

Y1 - 1995/11/24

N2 - The electronic and geometrical structures of the cyanomethyl radical, CH2CN, and cyanomethide ion, CH2CN-, are investigated with the Hartree-Fock method, Møller-Plesset perturbation theory and coupled cluster theory. It is found that the lowest singlet and triplet dipole-bound states (1B1 and 3B1) of the anion correspond to a σ-attachment of the extra electron to the ground (2B1, C2v state of the CH2CN radical. The ground valence (1A′, Cs) anionic state results from a π-attachment, which leads to some pyramidalization of the flat configuration of the neutral parent. The calculated electron affinities of CH2CN with respect to both anionic states are in good agreement with the experimental data.

AB - The electronic and geometrical structures of the cyanomethyl radical, CH2CN, and cyanomethide ion, CH2CN-, are investigated with the Hartree-Fock method, Møller-Plesset perturbation theory and coupled cluster theory. It is found that the lowest singlet and triplet dipole-bound states (1B1 and 3B1) of the anion correspond to a σ-attachment of the extra electron to the ground (2B1, C2v state of the CH2CN radical. The ground valence (1A′, Cs) anionic state results from a π-attachment, which leads to some pyramidalization of the flat configuration of the neutral parent. The calculated electron affinities of CH2CN with respect to both anionic states are in good agreement with the experimental data.

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The valence and dipole-bound states of the cyanomethide ion, CH₂CN^-

Abstract

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