Franck-Condon simulation of the single-vibronic-level emission spectra of HPCI/DPCI and the chemiluminescence spectrum of HPCI, including anharmonicity

Foo Tim Chau; Kam Wah Mok; Edmond P.F. Lee; John M. Dyke

doi:10.1063/1.1765654

Franck-Condon simulation of the single-vibronic-level emission spectra of HPCI/DPCI and the chemiluminescence spectrum of HPCI, including anharmonicity

Foo Tim Chau, Kam Wah Mok, Edmond P.F. Lee, John M. Dyke

Research output: Journal article publication › Journal article › Academic research › peer-review

12 Citations (Scopus)

Abstract

The calculations on the Ã2A′ and X̃2A″ states of HPCl were discussed. The highly consistent and reliable computed equilibrium geometrical parameters, potential energy functions (PEF), were obtained. Based on computed FC factors, simulated SVL emission spectra of HPCl and DPCl and chemiluminescence spectrum of HPCl were obtained. The iterative Franck-Condon analysis (IFCA) procedure, based on comparison between simulated and observed SVL emission spectra, was used to obtain equilibrium geometrical parameters for the Ã2A′ state of HPCl.

Original language	English
Pages (from-to)	1810-1823
Number of pages	14
Journal	Journal of Chemical Physics
Volume	121
Issue number	4
DOIs	https://doi.org/10.1063/1.1765654
Publication status	Published - 22 Jul 2004

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

More information

10.1063/1.1765654

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Cite this

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title = "Franck-Condon simulation of the single-vibronic-level emission spectra of HPCI/DPCI and the chemiluminescence spectrum of HPCI, including anharmonicity",

abstract = "The calculations on the {\~A}2A′ and {\~X}2A″ states of HPCl were discussed. The highly consistent and reliable computed equilibrium geometrical parameters, potential energy functions (PEF), were obtained. Based on computed FC factors, simulated SVL emission spectra of HPCl and DPCl and chemiluminescence spectrum of HPCl were obtained. The iterative Franck-Condon analysis (IFCA) procedure, based on comparison between simulated and observed SVL emission spectra, was used to obtain equilibrium geometrical parameters for the {\~A}2A′ state of HPCl.",

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Franck-Condon simulation of the single-vibronic-level emission spectra of HPCI/DPCI and the chemiluminescence spectrum of HPCI, including anharmonicity. / Chau, Foo Tim; Mok, Kam Wah; Lee, Edmond P.F.; Dyke, John M.

In: Journal of Chemical Physics, Vol. 121, No. 4, 22.07.2004, p. 1810-1823.

Research output: Journal article publication › Journal article › Academic research › peer-review

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AB - The calculations on the Ã2A′ and X̃2A″ states of HPCl were discussed. The highly consistent and reliable computed equilibrium geometrical parameters, potential energy functions (PEF), were obtained. Based on computed FC factors, simulated SVL emission spectra of HPCl and DPCl and chemiluminescence spectrum of HPCl were obtained. The iterative Franck-Condon analysis (IFCA) procedure, based on comparison between simulated and observed SVL emission spectra, was used to obtain equilibrium geometrical parameters for the Ã2A′ state of HPCl.

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