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High-frequency modes potentials

The obtained PES forms the basis for the subsequent dynamical calculation, which starts with determining the MEP. The next step is to use the vibrationally adiabatic approximation for those PES degrees of freedom whose typical frequencies a>j are greater than a>o and a>. Namely, for the high-frequency modes the vibrationally adiabatic potential [Miller 1983] is introduced,... [Pg.9]

The adiabatic approximation in the form (5.17) or (5.19) allows one to eliminate the high-frequency modes and to concentrate only on the low-frequency motion. The most frequent particular case of adiabatic approximation is the vibrationally adiabatic potential... [Pg.77]

Fig. 2a-c. Two-dimensional potential energy surfaces. The Qx coordinate corresponds to the low frequency mode, the Qy coordinate corresponds to the high frequency mode. The forms of the coupling are a kxy = 0 (no coupling), b k>y = xy2 (quadratic coupling), and c kxy = xy (linear/Duschinsky coupling... [Pg.180]

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See also in sourсe #XX -- [ Pg.4 , Pg.4 , Pg.412 ]

See also in sourсe #XX -- [ Pg.4 , Pg.4 , Pg.412 ]



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Frequency modes

High frequencies

High-frequency modes

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