The theoretical description of the (ππ*) excited states of ethylene

T. H. Dunning; W. J. Hunt; W. A. Goddard

doi:10.1016/0009-2614(69)80081-3

The theoretical description of the (ππ*) excited states of ethylene

T. H. Dunning
, W. J. Hunt
, W. A. Goddard

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

It is shown that the excited singlet (ππ*) state (V) of planar ethylene in both the Hartree-Fock and π-electron configuration interaction descriptions is quite diffuse. The extent of the π*-orbital in the π-direction as measured by 〈z²〉 is 42 a²_o in the V state as compared to 2.7 a²_o in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.

Original language	English
Pages (from-to)	147-150
Number of pages	4
Journal	Chemical Physics Letters
Volume	4
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(69)80081-3
Publication status	Published - 15 Oct 1969
Externally published	Yes

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title = "The theoretical description of the (ππ*) excited states of ethylene",

abstract = "It is shown that the excited singlet (ππ*) state (V) of planar ethylene in both the Hartree-Fock and π-electron configuration interaction descriptions is quite diffuse. The extent of the π*-orbital in the π-direction as measured by 〈z2〉 is 42 a2o in the V state as compared to 2.7 a2o in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.",

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year = "1969",

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doi = "10.1016/0009-2614(69)80081-3",

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T1 - The theoretical description of the (ππ*) excited states of ethylene

AU - Dunning, T. H.

AU - Hunt, W. J.

AU - Goddard, W. A.

PY - 1969/10/15

Y1 - 1969/10/15

N2 - It is shown that the excited singlet (ππ*) state (V) of planar ethylene in both the Hartree-Fock and π-electron configuration interaction descriptions is quite diffuse. The extent of the π*-orbital in the π-direction as measured by 〈z2〉 is 42 a2o in the V state as compared to 2.7 a2o in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.

AB - It is shown that the excited singlet (ππ*) state (V) of planar ethylene in both the Hartree-Fock and π-electron configuration interaction descriptions is quite diffuse. The extent of the π*-orbital in the π-direction as measured by 〈z2〉 is 42 a2o in the V state as compared to 2.7 a2o in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.

UR - https://www.scopus.com/pages/publications/0001597545

U2 - 10.1016/0009-2614(69)80081-3

DO - 10.1016/0009-2614(69)80081-3

M3 - Article

AN - SCOPUS:0001597545

SN - 0009-2614

VL - 4

SP - 147

EP - 150

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

The theoretical description of the (ππ*) excited states of ethylene

Abstract

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