Efficient computation of transition state resonances and reaction rates from a quantum normal form.
A quantum version of a recent formulation of transition state theory in phase space is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible.
Schubert
Roman
R
School of Mathematics, University Walk, University of Bristol, Bristol BS8 1TW, United Kingdom.
Waalkens
Holger
H
Wiggins
Stephen
S
D000465:Algorithms; D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D044367:Phase Transition; D011789:Quantum Theory