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Geometry, antiaromatic excited states

The potential surfaces of the ground and excited states in the vicinity of the conical intersection were calculated point by point, along the trajectory leading from the antiaromatic transition state to the benzene and H2 products. In this calculation, the HH distance was varied, and all other coordinates were optimized to obtain the minimum energy of the system in the excited electronic state ( Ai). The energy of the ground state was calculated at the geometry optimized for the excited state. In the calculation of the conical intersection... [Pg.379]

Despite the quantitative difference between aromatics and antiaromatics, the qualitative picture is the same The combination of a, T-distortive ground state and a -attractive excited state along the Kekule modes is manifested in soft potentials in the ground state and steep ones in the twin excited state. This in turn is expressed as exalted frequencies and symmetrized geometries in the twin excited state. [Pg.34]

A few papers show that the triplet excited state of antiaromatic species have minima in symmetric geometries. This uniformity... [Pg.38]


See other pages where Geometry, antiaromatic excited states is mentioned: [Pg.377]    [Pg.378]    [Pg.483]    [Pg.484]    [Pg.167]    [Pg.323]    [Pg.29]    [Pg.33]    [Pg.116]    [Pg.223]    [Pg.483]    [Pg.484]    [Pg.208]    [Pg.89]    [Pg.39]    [Pg.503]    [Pg.89]    [Pg.327]   
See also in sourсe #XX -- [ Pg.44 , Pg.45 , Pg.46 , Pg.56 , Pg.186 ]




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