https://doi.org/10.1140/epjd/e2003-00126-5
Inter-basin dynamics on multidimensional potential surfaces
Kinetic traps
Department of Chemistry,
The University of Chicago,
Chicago, Illinois 60637, USA
Corresponding author: a berry@uchicago.edu
Received:
10
September
2002
Published online:
3
July
2003
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.
PACS: 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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
