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Issue 25, 2011
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Towards experimental determination of conical intersection properties: a twin state based comparison with bound excited states

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Abstract

The energy and approximate structure of certain S0/S1 conical intersections (CI) are shown computationally to be deducible from those of two bound states: the first triplet (T1), which is iso-energetic with the CI, and the second excited singlet state (S2). This is demonstrated for acepentalene (I) and its perfluoro derivative (II) using the twin state concept for three states systems and based on the fact that the triplet T1 is almost degenerate with the CI. The stable S2 (C3v configuration) state exhibits unusual exaltation of Jahn–Teller active degenerate mode—νJT = 2058 cm−1 (∼500 cm−1 higher than analogous e-mode of the symmetric (C3v) T1 and the dianion I−2 or any C–C vibration of the Jahn–Teller distorted (Cs) ground state minimum). The acepentalene molecule, whose rigid structure and possibility to attain the relatively high symmetry C3v configuration, is a particularly suitable candidate for this purpose.

Graphical abstract: Towards experimental determination of conical intersection properties: a twin state based comparison with bound excited states

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Publication details

The article was received on 31 Jan 2011, accepted on 30 Apr 2011 and first published on 27 May 2011


Article type: Paper
DOI: 10.1039/C1CP20268E
Phys. Chem. Chem. Phys., 2011,13, 11872-11877

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    Towards experimental determination of conical intersection properties: a twin state based comparison with bound excited states

    S. Zilberg and Y. Haas, Phys. Chem. Chem. Phys., 2011, 13, 11872
    DOI: 10.1039/C1CP20268E

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