Channel-dependent complex absorbing potential for multi-channel scattering

Jiu Yuan Ge; John Z.H. Zhang

doi:10.1016/S0009-2614(98)00637-X

Channel-dependent complex absorbing potential for multi-channel scattering

Jiu Yuan Ge, John Z.H. Zhang

Chemistry

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

Abstract

An early study (J. Chem. Phys. 108 (1998) 1429) showed that the use of complex absorbing potential (CAP) can significantly reduce the reflection of wavefunction from the absorbing boundary over the standard negative imaginary potential, especially at low kinetic energies. In the present work, we further extend the use of CAP to multi-channel scattering by employing channel-dependent CAPs. Each of these CAPs is optimized for a specific open channel using an efficient time-independent propagation approach. Application to the prototype inelastic scattering of He+H₂ demonstrated the accuracy and efficiency of the channel-dependent CAP for extracting state-to-state scattering information.

Original language	English (US)
Pages (from-to)	51-56
Number of pages	6
Journal	Chemical Physics Letters
Volume	292
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)00637-X
State	Published - Jul 31 1998

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(98)00637-X

Cite this

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title = "Channel-dependent complex absorbing potential for multi-channel scattering",

abstract = "An early study (J. Chem. Phys. 108 (1998) 1429) showed that the use of complex absorbing potential (CAP) can significantly reduce the reflection of wavefunction from the absorbing boundary over the standard negative imaginary potential, especially at low kinetic energies. In the present work, we further extend the use of CAP to multi-channel scattering by employing channel-dependent CAPs. Each of these CAPs is optimized for a specific open channel using an efficient time-independent propagation approach. Application to the prototype inelastic scattering of He+H2 demonstrated the accuracy and efficiency of the channel-dependent CAP for extracting state-to-state scattering information.",

author = "Ge, {Jiu Yuan} and Zhang, {John Z.H.}",

note = "Funding Information: We thank Tong Peng, Dunyou Wang and Wei Zhu for many helpful discussions. This work is supported by the National Science Foundation under the Presidential Faculty Fellows program, and also in part by the Petroleum Research Fund, administered by the American Chemical Society. We thank the referee and Prof. Bill Miller for insightful comments.",

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AU - Ge, Jiu Yuan

AU - Zhang, John Z.H.

N1 - Funding Information: We thank Tong Peng, Dunyou Wang and Wei Zhu for many helpful discussions. This work is supported by the National Science Foundation under the Presidential Faculty Fellows program, and also in part by the Petroleum Research Fund, administered by the American Chemical Society. We thank the referee and Prof. Bill Miller for insightful comments.

PY - 1998/7/31

Y1 - 1998/7/31

N2 - An early study (J. Chem. Phys. 108 (1998) 1429) showed that the use of complex absorbing potential (CAP) can significantly reduce the reflection of wavefunction from the absorbing boundary over the standard negative imaginary potential, especially at low kinetic energies. In the present work, we further extend the use of CAP to multi-channel scattering by employing channel-dependent CAPs. Each of these CAPs is optimized for a specific open channel using an efficient time-independent propagation approach. Application to the prototype inelastic scattering of He+H2 demonstrated the accuracy and efficiency of the channel-dependent CAP for extracting state-to-state scattering information.

AB - An early study (J. Chem. Phys. 108 (1998) 1429) showed that the use of complex absorbing potential (CAP) can significantly reduce the reflection of wavefunction from the absorbing boundary over the standard negative imaginary potential, especially at low kinetic energies. In the present work, we further extend the use of CAP to multi-channel scattering by employing channel-dependent CAPs. Each of these CAPs is optimized for a specific open channel using an efficient time-independent propagation approach. Application to the prototype inelastic scattering of He+H2 demonstrated the accuracy and efficiency of the channel-dependent CAP for extracting state-to-state scattering information.

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Channel-dependent complex absorbing potential for multi-channel scattering

Abstract

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