Quantum calculation of photodetachment spectrum of OH-(H2)

Dunyou Wang; John Z.H. Zhang; Chin Hui Yu

doi:10.1016/S0009-2614(97)00528-9

Quantum calculation of photodetachment spectrum of OH^-(H₂)

Dunyou Wang, John Z.H. Zhang, Chin Hui Yu

Chemistry

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

Abstract

Quantum calculation of the photodetachment spectrum for OH^-(H₂) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH^-(H₂) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH^-(H₂) is dominated by the H₂ + OH fragment with only a small fraction of H + H₂O fragment. The calculated spectrum is compared with the experimental result.

Original language	English (US)
Pages (from-to)	171-178
Number of pages	8
Journal	Chemical Physics Letters
Volume	273
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(97)00528-9
State	Published - Jul 18 1997

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(97)00528-9

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title = "Quantum calculation of photodetachment spectrum of OH-(H2)",

abstract = "Quantum calculation of the photodetachment spectrum for OH-(H2) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH-(H2) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH-(H2) is dominated by the H2 + OH fragment with only a small fraction of H + H2O fragment. The calculated spectrum is compared with the experimental result.",

author = "Dunyou Wang and Zhang, {John Z.H.} and Yu, {Chin Hui}",

note = "Funding Information: This work is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, U.S. Department of Energy, under Grant No. DE-FG02-94ER14453. Partial support from the Petroleum Research Fund, administered by the American Chemical Society is also acknowledged. The computation of stationary points of the anion potential energy surface used the facility at National Center for High-Performance Computing, Taiwan, through support of National Science Council under Grant No. NSC 86-2113-M-007-018.",

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doi = "10.1016/S0009-2614(97)00528-9",

language = "English (US)",

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T1 - Quantum calculation of photodetachment spectrum of OH-(H2)

AU - Wang, Dunyou

AU - Zhang, John Z.H.

AU - Yu, Chin Hui

N1 - Funding Information: This work is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, U.S. Department of Energy, under Grant No. DE-FG02-94ER14453. Partial support from the Petroleum Research Fund, administered by the American Chemical Society is also acknowledged. The computation of stationary points of the anion potential energy surface used the facility at National Center for High-Performance Computing, Taiwan, through support of National Science Council under Grant No. NSC 86-2113-M-007-018.

PY - 1997/7/18

Y1 - 1997/7/18

N2 - Quantum calculation of the photodetachment spectrum for OH-(H2) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH-(H2) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH-(H2) is dominated by the H2 + OH fragment with only a small fraction of H + H2O fragment. The calculated spectrum is compared with the experimental result.

AB - Quantum calculation of the photodetachment spectrum for OH-(H2) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH-(H2) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH-(H2) is dominated by the H2 + OH fragment with only a small fraction of H + H2O fragment. The calculated spectrum is compared with the experimental result.

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JO - Chemical Physics Letters

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Quantum calculation of photodetachment spectrum of OH^-(H₂)

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