C. Kalyanaraman et Dc. Clary, TIME-DEPENDENT WAVEPACKET CALCULATIONS ON POLYATOMIC REACTIVE SCATTERING, Computer physics communications, 108(2-3), 1998, pp. 191-199
We report how the time-dependent wavepacket approach can be used to st
udy polyatomic reactions efficiently. Symplectic integrator and symple
ctic corrector propagators have been used for the time evolution of th
e wavepacket. Their efficiencies have been compared in application to
the H-2 + OH --> H2O + H reaction. (C) 1998 Elsevier Science B.V.