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First-derivative coupling matrix

W (Rj.) is an n X n diabatic first-derivative coupling matrix with elements defined using the diabatic electronic basis set as... [Pg.190]

The ADT matrix U(q ) obtained in this way makes the diabatic first-derivative coupling matrix that appears in the diabatic Schrodinger... [Pg.194]

Born-Huang expansion, 286—289 first-derivative coupling matrix, 290—291 nuclear motion Schrodinger equation, 289-290... [Pg.66]

FIGURE 11. (Lower panel) Adiabatic energies of the four e-labeUed states (denoted f ) which correlate asymptotically to the four uncoupled basis states defined by Eq. 38 [il >, 2>, 3>, and 4>] for an orbital angular momentum of i2-55. (Upper panel) Absolute value of the first derivative coupling matrix element V4 ... [Pg.291]

Despite this strong mixing the nonadiabatic coupling between these states vanishes, since, in a two-state model the nonadiabatic first-derivative coupling matrix element is given by [58]... [Pg.293]

See other pages where First-derivative coupling matrix is mentioned: [Pg.179]    [Pg.186]    [Pg.70]    [Pg.77]    [Pg.80]    [Pg.283]    [Pg.290]    [Pg.290]    [Pg.298]    [Pg.432]    [Pg.438]    [Pg.441]    [Pg.468]    [Pg.290]    [Pg.296]   


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Adiabatic representation first-derivative coupling matrix

Derivative couplings

Electronic states first-derivative coupling matrix

First derivative

First-derivative coupling matrix equation

First-derivative matrix

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