Impenetrable barriers in phase-space.
Dynamical systems theory is used to construct a general phase-space version of transition state theory. Special multidimensional separatrices are found which act as impenetrable barriers in phase-space between reacting and nonreacting trajectories. The elusive momentum-dependent transition state between reactants and products is thereby characterized. A practical algorithm is presented and applied to a strongly coupled Hamiltonian.
Wiggins
S
S
School of Mathematics, University of Bristol, Bristol BS8 1TW, United Kingdom.
Wiesenfeld
L
L
Jaffé
C
C
Uzer
T
T