Abstract
A theoretical study of the Ã2A1-X̃ 2E electronic transition of CF3O is presented using CASSCF and Møller-Plesset perturbation methods. The calculations predict the T00 to be 29498 cm-1 (339 nm). This is in reasonable agreement with the transition observed recently at 28478 cm-1 (351.15 nm) and confirm the suggestions that the assigned band of the Ã2A1-X̃ 2E system of CF3O is actually the 00 band.
Original language | English |
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Pages (from-to) | 343-345 |
Number of pages | 3 |
Journal | Chemical Physics Letters |
Volume | 186 |
Issue number | 4-5 |
DOIs | |
Publication status | Published - 15 Nov 1991 |
Funding
We would like to thank the National Science Foundation for a Presidential Young Investigator Award and the Alfred P. Sloan Foundation for support of this research. We would also like to thank NATO for the award of a travel grant to JSF and IHW and to the Pittsburgh Supercomputer Center for provision of Cray computer time.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry