A MINDO/3 study of the ethylene dication

doi:10.1016/0166-1280(86)80136-1

Journal of Molecular Structure: THEOCHEM

Volume 136, Issues 3–4, April 1986, Pages 209-214

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Abstract

MINDO/3 calculations are reported for the dication, CH⁺⁺₂₄ derived from ethylene. Four minima, corresponding to species of similar energies, were located on the corresponding potential surface.

References (19)

B.E. Jones et al.
Org. Mass Spectrom.
(1982)
C. Benoit et al.
Mol. Phys.
(1975)
K. Lammertsma et al.
J. Am. Chem. Soc.
(1983)
R.C. Bingham et al.
J. Am. Chem. Soc.
(1975)
R.C. Bingham et al.
J. Am. Chem. Soc.
(1975)
R.C. Bingham et al.
J. Am. Chem. Soc.
(1975)
R.C. Bingham et al.
J. Am. Chem. Soc.
(1975)
H. Lischka et al.
J. Am. Chem. Soc.
(1978)
K. Raghavachari et al.
J. Am. Chem. Soc.
(1981)
M.J.S. Dewar et al.
J. Am. Chem. Soc.
(1979)

There are more references available in the full text version of this article.

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Singlet state energy levels of C<inf>2</inf>H<sup>2+</sup><inf>4</inf> by double charge transfer spectroscopy
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The double ionisation energies to lower singlet states of C₂H²⁺₄ have been measured using double charge transfer spectroscopy as 30.9, 34.3, 36.2, 38.8 and 42.8 eV. These measurements are compared with the differing results obtained in two previous double charge transfer spectroscopy investigations and with other existing data on the C₂H²⁺₄ dication. In particular, these results are compared with the double-ionisation energies and vertical-ionisation spectrum which were calculated in a previous theoretical investigation.
Triplet electronic states of the ethene dication
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Double-charge-transfer spectroscopy has been used to measure double-ionization energies to various electronic states of the ethene dication. Because OH⁺ was used as the projectile ion, it is likely, on the evidence of the results from numerous similar studies of other molecules, that triplet dication states were populated. Although the density of C₂ H²⁺₄ states is high, it is shown that suitable groupings of calculated triplet-state energies agree well with the energies measured.
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¹: Present address: Computer Applications Research, Rohm and Haas Co., Spring House, PA 19477, U.S.A.

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A MINDO/3 study of the ethylene dication

Abstract

Org. Mass Spectrom.

Mol. Phys.

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Am. Chem. Soc.

J. Am. Chem. Soc.