Product state distribution in time-dependent quantum wave packet calculation with an optical potential

Dong H. Zhang; Omar A. Sharafeddin; John Z.H. Zhang

doi:10.1016/0301-0104(92)80029-U

Product state distribution in time-dependent quantum wave packet calculation with an optical potential

Dong H. Zhang, Omar A. Sharafeddin, John Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	137-148
Number of pages	12
Journal	Chemical Physics
Volume	167
Issue number	1-2
DOIs	https://doi.org/10.1016/0301-0104(92)80029-U
State	Published - Nov 1 1992

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{3e5fe4128df7414ab8738d29cb82c3e5,

title = "Product state distribution in time-dependent quantum wave packet calculation with an optical potential",

abstract = "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 Schr{\"o}dinger 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.",

author = "Zhang, {Dong H.} and Sharafeddin, {Omar A.} and Zhang, {John Z.H.}",

note = "Funding Information: This work is supported by the National Science Foundation. Grant No. CHE-9 122751 . Partial financial support from the Camille and Henry Dreyfus Foundation and from the Donors of the Petroleum Research Fund, administered by the American Chemical Society, are gratefully acknowledged.W e would like to thank Professor Hua Guo for sending us results of his calculation for the photodissociation of CH31t o facilitate the comparison betweent wo theoretical calculations.",

year = "1992",

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doi = "10.1016/0301-0104(92)80029-U",

language = "English (US)",

volume = "167",

pages = "137--148",

journal = "Chemical Physics",

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publisher = "Elsevier",

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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.

N1 - Funding Information: This work is supported by the National Science Foundation. Grant No. CHE-9 122751 . Partial financial support from the Camille and Henry Dreyfus Foundation and from the Donors of the Petroleum Research Fund, administered by the American Chemical Society, are gratefully acknowledged.W e would like to thank Professor Hua Guo for sending us results of his calculation for the photodissociation of CH31t o facilitate the comparison betweent wo theoretical calculations.

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

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VL - 167

SP - 137

EP - 148

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 1-2

ER -

Product state distribution in time-dependent quantum wave packet calculation with an optical potential

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