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Scalar coupling nonadiabatic

Here, a few comments are in order. The matrix of derivative couplings F is antihermitian. The matrix of scalar couplings G is composed of an hermitian as well as an antihermitian part. Of course, the dressed kinetic energy operator —(1/2M)(V - - F) in our basic Eq. (10) is hermitian, as is also the case for the nonadiabatic couplings A in Eq. (9a). The latter follows immediately from the relation (lie). The notation (V F) is self evident from Eq. (lid). Since F is a vector matrix, it can be written as F = (Fi, F2,..., Fjv ), where the matrices Fq, are simply defined by their... [Pg.8]

Thus this simple theory predicts that radiationless transitions will occur when the energy gap AE(Q) is small and the scalar product between the velocity vector and the nonadiabatic coupling Q g(Q) is large. Here Q is the nuclear coordinate vector in Eq. [11] and g(Q) is defined in Eq. [13]. [Pg.104]

The coupling terms Ay,- are made of two contributions, the nonadiabatic derivative couplings, Fji Q) = (Oy-(i, 2) V 0,-(r, Q)), which are vectors in the nuclear space, and the scalar nonadiabatic couphngs [second term on the right-hand side (RHS) of Eq. 8.7]. By differentiating Eq. 8.4 with respect to the normal coordinates Q, one easily obtains the following expression for the derivative couplings [17] ... [Pg.366]


See other pages where Scalar coupling nonadiabatic is mentioned: [Pg.7]    [Pg.29]    [Pg.60]    [Pg.2939]    [Pg.492]    [Pg.267]    [Pg.7]    [Pg.26]    [Pg.88]   
See also in sourсe #XX -- [ Pg.7 , Pg.26 ]




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