TY - JOUR
T1 - Product state distribution in time-dependent quantum wave packet calculation with an optical potential
AU - Zhang, Dong H.
AU - Sharafeddin, Omar A.
AU - Zhang, John Z.H.
PY - 1992/11/1
Y1 - 1992/11/1
N2 - We present a simple and efficient approach for extracting the final state-specific information in time-dependent quantum wave packet calculations for scattering or half-scattering problems without the artificial boundary reflection. The method, which is based on the compactness of the interaction picture wavefunction, employs an optical potential to absorb the flux of the Schrödinger picture wavefunction near the edge of the boundary. However, the absorption does not disturb the interaction picture wavefunction which is used to compute the stable product state distributions. Two numerical examples using this approach are given. One is for a model collinear photodissociation of CH3I involving nonadiabatic coupling, and the other is for a rigid rotor scattered off a flat surface.
AB - We present a simple and efficient approach for extracting the final state-specific information in time-dependent quantum wave packet calculations for scattering or half-scattering problems without the artificial boundary reflection. The method, which is based on the compactness of the interaction picture wavefunction, employs an optical potential to absorb the flux of the Schrödinger picture wavefunction near the edge of the boundary. However, the absorption does not disturb the interaction picture wavefunction which is used to compute the stable product state distributions. Two numerical examples using this approach are given. One is for a model collinear photodissociation of CH3I involving nonadiabatic coupling, and the other is for a rigid rotor scattered off a flat surface.
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U2 - 10.1016/0301-0104(92)80029-U
DO - 10.1016/0301-0104(92)80029-U
M3 - Article
AN - SCOPUS:21144459504
VL - 167
SP - 137
EP - 148
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-2
ER -