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MRD-CI study of the electronic spectrum of the fluoroformyl radical FCO

✍ Scribed by Th. Krossner; R. Vetter; L. Zülicke; S.D. Peyerimhoff

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
558 KB
Volume
193
Category
Article
ISSN
0009-2614

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✦ Synopsis

Multireference

configuration-interaction calculations (MRD-CI) are carried out to obtain a theoretical prediction of the electronic spectrum of the fluoroformyl radical FCO up to energies of approximately 12 eV, including Rydberg s and p states. Furthermore, an estimation of the oscillator strengths for doublet transitions is given. The spectrum is characterized by three lowlying doublet states at 4.2, 5.4 and 6.1 eV, whereas the first quartet states as well as the first members of the Rydberg series are located in the energy region between 7 and 8 eV. Parallels are drawn with corresponding theoretical data obtained for the formyl radical and with available experimental findings.

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