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Second-derivative coupling matrix

D. Second-Derivative Coupling Matrix TIT. Adiabatic-to-Diabatic Transformation... [Pg.179]

Requiring l/f (r qx) to be real, the matrix W (Rx) becomes real and skew-symmetiic (just like its adiabatic counterpart) with diagonal elements equal to zero. Similarly, W (Rx) is an n X u diabatic second-derivative coupling matrix with elements defined by... [Pg.190]

Since the second-derivative coupling matrix is only an additive teiin in Eq. (87), we can merge it with the diabatic energy matrix and define a 2 x 2 diabatic matrix... [Pg.209]

The matrix W ad(Rx) in Eq. (15) is an n x n adiabatic second-derivative coupling matrix whose elements are defined by... [Pg.291]

The vector w(1,ad(qjJ [or wj Vq ) can also provide a good first approximation to the second-derivative coupling matrix W( 2 ad(q>), which in a two-electronic-state approximation is given by... [Pg.308]

See other pages where Second-derivative coupling matrix is mentioned: [Pg.187]    [Pg.194]    [Pg.204]    [Pg.66]    [Pg.75]    [Pg.93]    [Pg.94]    [Pg.97]    [Pg.283]    [Pg.291]    [Pg.298]    [Pg.308]    [Pg.467]    [Pg.291]    [Pg.298]    [Pg.308]    [Pg.308]    [Pg.133]   


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