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Potential energy surfaces distinguished coordinates

In chemical dynamics, one can distinguish two qualitatively different types of processes electron transfer and reactions involving bond rearrangement the latter involve heavy-particle (proton or heavier) motion in the formal reaction coordinate. The zero-order model for the electron transfer case is pre-organization of the nuclear coordinates (often predominantly the solvent nuclear coordinates) followed by pure electronic motion corresponding to a transition between diabatic electronic states. The zero-order model for the second type of process is transition state theory (or, preferably, variational transition state theory ) in the lowest adiabatic electronic state (i.e., on the lowest-energy Bom-Oppenheimer potential energy surface). [Pg.88]


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See also in sourсe #XX -- [ Pg.403 , Pg.404 , Pg.405 , Pg.406 ]




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Coordinates potential energy surfaces

Distinguishable

Energy coordinate, potential

Surface coordination

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