TY - JOUR
T1 - Periodic-orbit formula for quantum reactions through transition states
AU - Schubert, Roman
AU - Waalkens, Holger
AU - Goussev, Arseni
AU - Wiggins, Stephen
PY - 2010/7/23
Y1 - 2010/7/23
N2 - Transition state theory forms the basis of computing reaction rates in chemical and other systems. Recently, it has been shown how transition state theory can rigorously be realized in phase space by using an explicit algorithm. The quantization has been demonstrated to lead to an efficient procedure to compute cumulative reaction probabilities and the associated Gamov-Siegert resonances. In this paper, these results are used to express the cumulative reaction probability as an absolutely convergent sum over periodic orbits contained in the transition state.
AB - Transition state theory forms the basis of computing reaction rates in chemical and other systems. Recently, it has been shown how transition state theory can rigorously be realized in phase space by using an explicit algorithm. The quantization has been demonstrated to lead to an efficient procedure to compute cumulative reaction probabilities and the associated Gamov-Siegert resonances. In this paper, these results are used to express the cumulative reaction probability as an absolutely convergent sum over periodic orbits contained in the transition state.
UR - http://www.scopus.com/inward/record.url?scp=77954919951&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.82.012707
DO - 10.1103/PhysRevA.82.012707
M3 - Article
AN - SCOPUS:77954919951
SN - 1050-2947
VL - 82
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 1
M1 - 012707
ER -