Inter-basin dynamics on multidimensional potential surfaces |
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Authors: | F Despa and R S Berry |
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Institution: | (1) Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA |
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Abstract: | A statistically based characterization of the topography
of a standard potential surface (PS) may allow its
reconstruction in basins containing monotonic sequences of local
minima and saddles. Starting with this partition of the PS, one
can explore kinetic properties of those basins and provide a
reliable dynamical diagnosis. We found that certain
topographical patterns of the standard PS underly kinetic
properties which may lead the probability density to concentrate
in basins of high energy, in which wrong structures are
kinetically favored, rather than in the basin of the global
minimum. We examined also considerations that link properties of
the contact between the reaction coordinate and thermal bath
with the efficiency of relaxation on the PS. |
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Keywords: | 82 20 Kh Potential energy surfaces for chemical
reactions 82 20 Nk Classical theories of reactions and/or
energy transfer 87 15 He Dynamics and conformational changes 82 20 -w Chemical kinetics and dynamics |
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