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Title: Simulation of ù B₁→ X˜¹A₁CF₂single vibronic level emissions : including anharmonic and Duschinsky effects
Authors: Chau, FT
Dyke, JM
Lee, EPF
Mok, DKW 
Issue Date: 1-Oct-2001
Source: Journal of chemical physics, 1 Oct. 2001, v. 115, no. 13, p. 5816-5822
Abstract: CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ potential energy functions were reported for the ùB₁and X˜¹A₁states of CF₂, respectively. Vibrational wave functions of the symmetric stretching and bending modes of the two states of CF₂were obtained in variational calculations, employing Watson’s Hamiltonian for a nonlinear molecule and anharmonic vibrational wave functions expressed as linear combinations of harmonic basis functions. Franck–Condon factors (FCFs) were computed for ùB₁→ X˜¹A₁CF₂single vibronic level (SVL) emissions and the SVL emission spectra were simulated with the computed FCFs. When compared with the observed spectra, the simulated spectra obtained in the present investigation, which include allowance for anharmonicity and the Duschinsky effect, were found to be significantly superior to those reported previously, based on the harmonic oscillator model. Using the iterative Franck–Condon analysis procedure, with the geometry of the X˜¹A₁state fixed at the recently determined experimental equilibrium geometry, the geometry of the à ¹B₁state of CF₂, which gave the best match between simulated and observed spectra, was found to be rₑ(CF)=1.317Å and θₑ(FCF)= 121.25 °.
Keywords: Organic compounds
Digital simulation
Potential energy functions
Wave functions
Vibrational states
Franck-Condon factors
Vibronic states
Publisher: American Institute of Physics
Journal: Journal of chemical physics 
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.1398103
Rights: © 2001 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in F.-T. Chau et al., J. Chem. Phys. 115, 5816 (2001) and may be found at http://link.aip.org/link/?jcp/115/5816.
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