Simulation of Ã1B1→X̃1A1CF2single vibronic level emissions: Including anharmonic and Duschinsky effects

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

Research output: Journal article publicationJournal articleAcademic researchpeer-review

40 Citations (Scopus)

Abstract

Following preliminary work on the spectral simulations of Ã→X̃ CF2single vibronic level (SVL) emissions, the harmonic oscillator model was replaced with an anharmonic model. Simulated spectra which include anharmonicity were obtained. Furthermore, it was observed that the CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ PEFs employed in the calculations are also of a higher level than the MP2/6-33+G(2df) and CASSCF/6-31G* calculations.
Original languageEnglish
Pages (from-to)5816-5822
Number of pages7
JournalJournal of Chemical Physics
Volume115
Issue number13
DOIs
Publication statusPublished - 1 Oct 2001

ASJC Scopus subject areas

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

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