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# A theoretical study of the electronic spectroscopy of the SiF3 radical

Manby, F. R. and Tuckett, R. P. and Jochims, H. W. and Baumgärtel, H. (2001) A theoretical study of the electronic spectroscopy of the SiF3 radical. Chemical Physics Letters, 342 (5-6). pp. 599-602. ISSN 0009-2614

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URL of Published Version: http://dx.doi.org/10.1016/s0009-2614(01)00633-9

Identification Number/DOI: 10.1016/s0009-2614(01)00633-9

A recent vacuum-UV fluorescence spectrum of SiF$$_4$$ (Biehl et al. J. Chem. Phys., 107 (1997) 720) has yielded information about the decay of electronically excited states of neutral fragments and the parent molecular cation. Emission in the visible region $$\lambda$$ > 380 nm) has been observed for an excitation energy of 13.0 eV with a lifetime of 3.9 ns, but the emitter was not assigned. Ab initio CASSCF calculations show that the observed emission is due to the A $$^2$$A$$_1$$ - X $$^2$$A$$_1$$ transition in the SiF$$_3$$ radical. The experimental lifetime, however, is too short to be attributed to this radiative process. We suggest that the lifetime is dominated by rapid internal conversion of SiF$$_3$$ A $$^2$$A$$_1$$ into high vibrational levels of the ground state.

Type of Work: Article 2001 (Publication) Schools (1998 to 2008) > School of Chemical Sciences School of Chemistry QD Chemistry University of Birmingham Elsevier B.V. 751 YES

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