Quantum reactive scattering calculations of Franck-Condon factors for the photodetachment of H2F- and D2F- and comparisons with experiment

John Z.H. Zhang; William H. Miller; Alexandra Weaver; Daniel Neumark

doi:10.1016/0009-2614(91)80216-K

Quantum reactive scattering calculations of Franck-Condon factors for the photodetachment of H₂F^- and D₂F^- and comparisons with experiment

John Z.H. Zhang, William H. Miller, Alexandra Weaver, Daniel Neumark

Chemistry

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

Abstract

The nuclear Franck-Condon factor for the photodetachment processes H(D)₂F^- +hv→H(D)₂+F+e^-, H(D)F+H(D)+e^- for J=0 has been calculated using the S-matrix Kohn variational method for reactive scattering on the T5a potential energy surface. The positions of peaks in the spectra of our theoretical calculations are in excellent agreement with those found in the recent experiment of Weaver and Neumark. The width of the main peak in the spectrum of H₂F^- matches perfectly with the experimental one, but the width of the main peak for the D₂F^- is narrower than the experiment.

Original language	English (US)
Pages (from-to)	283-289
Number of pages	7
Journal	Chemical Physics Letters
Volume	182
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(91)80216-K
State	Published - Aug 2 1991

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Quantum reactive scattering calculations of Franck-Condon factors for the photodetachment of H2F- and D2F- and comparisons with experiment",

abstract = "The nuclear Franck-Condon factor for the photodetachment processes H(D)2F- +hv→H(D)2+F+e-, H(D)F+H(D)+e- for J=0 has been calculated using the S-matrix Kohn variational method for reactive scattering on the T5a potential energy surface. The positions of peaks in the spectra of our theoretical calculations are in excellent agreement with those found in the recent experiment of Weaver and Neumark. The width of the main peak in the spectrum of H2F- matches perfectly with the experimental one, but the width of the main peak for the D2F- is narrower than the experiment.",

author = "Zhang, {John Z.H.} and Miller, {William H.} and Alexandra Weaver and Daniel Neumark",

note = "Funding Information: This work has been supported by the Camille and Henry Dreyfus Foundation, the National Science Foundation under Grant CHE89-20690, and the .4ir Force Office of Scientific Research under Grant No. AFOSR-91-0084. Numerical calculations were performed on an IBM RISC system/6000-540 at the",

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doi = "10.1016/0009-2614(91)80216-K",

language = "English (US)",

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pages = "283--289",

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AU - Zhang, John Z.H.

AU - Miller, William H.

AU - Weaver, Alexandra

AU - Neumark, Daniel

N1 - Funding Information: This work has been supported by the Camille and Henry Dreyfus Foundation, the National Science Foundation under Grant CHE89-20690, and the .4ir Force Office of Scientific Research under Grant No. AFOSR-91-0084. Numerical calculations were performed on an IBM RISC system/6000-540 at the

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Y1 - 1991/8/2

N2 - The nuclear Franck-Condon factor for the photodetachment processes H(D)2F- +hv→H(D)2+F+e-, H(D)F+H(D)+e- for J=0 has been calculated using the S-matrix Kohn variational method for reactive scattering on the T5a potential energy surface. The positions of peaks in the spectra of our theoretical calculations are in excellent agreement with those found in the recent experiment of Weaver and Neumark. The width of the main peak in the spectrum of H2F- matches perfectly with the experimental one, but the width of the main peak for the D2F- is narrower than the experiment.

AB - The nuclear Franck-Condon factor for the photodetachment processes H(D)2F- +hv→H(D)2+F+e-, H(D)F+H(D)+e- for J=0 has been calculated using the S-matrix Kohn variational method for reactive scattering on the T5a potential energy surface. The positions of peaks in the spectra of our theoretical calculations are in excellent agreement with those found in the recent experiment of Weaver and Neumark. The width of the main peak in the spectrum of H2F- matches perfectly with the experimental one, but the width of the main peak for the D2F- is narrower than the experiment.

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Quantum reactive scattering calculations of Franck-Condon factors for the photodetachment of H₂F^- and D₂F^- and comparisons with experiment

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