TY - JOUR
T1 - Time-dependent calculation of thermally averaged reaction rate constants
T2 - Dynamical displacement operator treatment
AU - Makri, Nancy
PY - 1991
Y1 - 1991
N2 - The time-dependent operator formulation of the reactive flux-side correlation function [J. Chem. Phys. 1991, 94, 4949], whose long-time limit yields the quantum mechanical Boltzmann-averaged rate constant, is optimized by including displacement operators in the expansion of the complex time evolution operator. The advantage of this new treatment is that very few terms are needed for the representation of the propagator, thus significantly reducing the numerical effort required in the calculation.
AB - The time-dependent operator formulation of the reactive flux-side correlation function [J. Chem. Phys. 1991, 94, 4949], whose long-time limit yields the quantum mechanical Boltzmann-averaged rate constant, is optimized by including displacement operators in the expansion of the complex time evolution operator. The advantage of this new treatment is that very few terms are needed for the representation of the propagator, thus significantly reducing the numerical effort required in the calculation.
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U2 - 10.1021/j100178a031
DO - 10.1021/j100178a031
M3 - Article
AN - SCOPUS:33751499520
SN - 0022-3654
VL - 95
SP - 10413
EP - 10419
JO - Journal of physical chemistry
JF - Journal of physical chemistry
IS - 25
ER -