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Quantum mechanical resonance energy QMRE

The third parameter of the avoided crossing diagram, the B factor, is the quantum-mechanical resonance energy (QMRE) of the CHJ transition state. While... [Pg.296]

FIGURE 2.1 Valence bond curve-crossing diagram, for the Jt-component, interconversion of two Kekule structural forms along the bond alternation coordinate (bj mode). VG and QMRE correspond to vertical gap and quantum mechanical resonance energy, respectively. The two putative possibilities represent that in one case (a) the vertical gap is high and therefore a localized structure is preferred in the other ease (b) a small vertical gap results in bringing the stability to a fully delocalized symmetric structure. [Pg.34]

See other pages where Quantum mechanical resonance energy QMRE is mentioned: [Pg.184]    [Pg.307]    [Pg.28]    [Pg.34]    [Pg.282]    [Pg.318]    [Pg.184]    [Pg.307]    [Pg.28]    [Pg.34]    [Pg.282]    [Pg.318]    [Pg.90]    [Pg.84]    [Pg.307]   
See also in sourсe #XX -- [ Pg.56 , Pg.307 , Pg.320 ]



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