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 publicationJournal articleAcademic researchpeer-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 languageEnglish
Pages (from-to)1810-1823
Number of pages14
JournalJournal of Chemical Physics
Volume121
Issue number4
DOIs
Publication statusPublished - 22 Jul 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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