Theoretical characterization of low-lying electronic states of FCO

Joseph S. Francisco; Avery N. Goldstein; Michael A. Robb; Ian H. Williams

doi:10.1016/0009-2614(92)85361-D

Theoretical characterization of low-lying electronic states of FCO

Joseph S. Francisco, Avery N. Goldstein, Michael A. Robb, Ian H. Williams

Department of Chemistry

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

Abstract

The electronic and vibrational spectra of the fluoroformyl radical FCO are discussed in the light of ab initio (CASSCF(5 in 4)/6-31+G* and UMP2/6-311G*) calculated adiabatic and vertical transition energies, and vibrational frequencies, for the X²A′, A²A″, B²A′, and C²A″ states. Results for the formyl radical HCO are also presented for comparison.

Original language	English
Pages (from-to)	13-22
Number of pages	10
Journal	Chemical Physics Letters
Volume	191
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)85361-D
Publication status	Published - 27 Mar 1992

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(92)85361-D

Cite this

@article{7ee73c2082cb4de7a04312d8434c3dce,

title = "Theoretical characterization of low-lying electronic states of FCO",

abstract = "The electronic and vibrational spectra of the fluoroformyl radical FCO are discussed in the light of ab initio (CASSCF(5 in 4)/6-31+G* and UMP2/6-311G*) calculated adiabatic and vertical transition energies, and vibrational frequencies, for the X2A′, A2A″, B2A′, and C2A″ states. Results for the formyl radical HCO are also presented for comparison.",

author = "Francisco, {Joseph S.} and Goldstein, {Avery N.} and Robb, {Michael A.} and Williams, {Ian H.}",

year = "1992",

month = mar,

day = "27",

doi = "10.1016/0009-2614(92)85361-D",

language = "English",

volume = "191",

pages = "13--22",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-2",

}

TY - JOUR

T1 - Theoretical characterization of low-lying electronic states of FCO

AU - Francisco, Joseph S.

AU - Goldstein, Avery N.

AU - Robb, Michael A.

AU - Williams, Ian H.

PY - 1992/3/27

Y1 - 1992/3/27

N2 - The electronic and vibrational spectra of the fluoroformyl radical FCO are discussed in the light of ab initio (CASSCF(5 in 4)/6-31+G* and UMP2/6-311G*) calculated adiabatic and vertical transition energies, and vibrational frequencies, for the X2A′, A2A″, B2A′, and C2A″ states. Results for the formyl radical HCO are also presented for comparison.

AB - The electronic and vibrational spectra of the fluoroformyl radical FCO are discussed in the light of ab initio (CASSCF(5 in 4)/6-31+G* and UMP2/6-311G*) calculated adiabatic and vertical transition energies, and vibrational frequencies, for the X2A′, A2A″, B2A′, and C2A″ states. Results for the formyl radical HCO are also presented for comparison.

UR - http://www.scopus.com/inward/record.url?scp=3943059227&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(92)85361-D

DO - 10.1016/0009-2614(92)85361-D

M3 - Article

AN - SCOPUS:3943059227

SN - 0009-2614

VL - 191

SP - 13

EP - 22

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Theoretical characterization of low-lying electronic states of FCO

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this