A theoretical study of the Ã2A1-X̃ 2E transition in trifluoromethoxy radical

J. S. Francisco; Z. Li; I. H. Williams

doi:10.1016/0009-2614(91)90189-G

A theoretical study of the Ã²A₁-X̃ ²E transition in trifluoromethoxy radical

J. S. Francisco
, Z. Li
, I. H. Williams

Wayne State University

Research output: Contribution to journal › Article › peer-review

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
Pages (from-to)	343-345
Number of pages	3
Journal	Chemical Physics Letters
Volume	186
Issue number	4-5
DOIs	https://doi.org/10.1016/0009-2614(91)90189-G
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

Access to Document

10.1016/0009-2614(91)90189-G

Cite this

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title = "A theoretical study of the {\~A}2A1-{\~X} 2E transition in trifluoromethoxy radical",

abstract = "A theoretical study of the {\~A}2A1-{\~X} 2E electronic transition of CF3O is presented using CASSCF and M{\o}ller-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 {\~A}2A1-{\~X} 2E system of CF3O is actually the 00 band.",

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AU - Li, Z.

AU - Williams, I. H.

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N2 - 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.

AB - 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.

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DO - 10.1016/0009-2614(91)90189-G

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