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

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

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(91)90189-G

Cite this

@article{237d9f7b2f7d42f89c6e08014cee36e7,

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.",

author = "Francisco, {J. S.} and Z. Li and Williams, {I. H.}",

year = "1991",

month = nov,

day = "15",

doi = "10.1016/0009-2614(91)90189-G",

language = "English",

volume = "186",

pages = "343--345",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4-5",

}

TY - JOUR

T1 - A theoretical study of the Ã2A1-X̃ 2E transition in trifluoromethoxy radical

AU - Francisco, J. S.

AU - Li, Z.

AU - Williams, I. H.

PY - 1991/11/15

Y1 - 1991/11/15

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.

UR - http://www.scopus.com/inward/record.url?scp=0011589361&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(91)90189-G

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

M3 - Article

AN - SCOPUS:0011589361

SN - 0009-2614

VL - 186

SP - 343

EP - 345

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-5

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this