The electronic spectrum of C11 in its linear and cyclic conformation

文献情報

出版日 2001-08-17

DOI 10.1039/B103528M

インパクトファクター 3.676

著者

Max Mühlhäuser, George E. Froudakis, Sigrid D. Peyerimhoff

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要旨

Large-scale multi-reference configuration interaction calculations are employed to differentiate in the electronic spectrum between the linear and cyclic isomers of C11 by certain fingerprints. The 1Σu+←X1Σg+ transition of the linear isomer is calculated at 4.02 eV in reasonable agreement with the recently measured 3.69 eV in a neon matrix. The yet to be observed 1Πu←X1Σg+ transition is computed at 2.13 eV. The spectrum of cyclic C11 is characterized by three strong transitions calculated at 3.94 eV (31B2), 4.03 eV (31A1) and 4.59 eV (41B2). In addition the first transition of cyclic C11 occurs at 1.04 eV (11B1←X1A1) but this transition is energetically close to the dipole-forbidden 1Δu state of the linear isomer to which transitions become allowed in cis-bending displacements.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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