Valence and Rydberg states of FO: An ab initio search for electronic transitions

Citation
Ic. Lane et Aj. Orr-ewing, Valence and Rydberg states of FO: An ab initio search for electronic transitions, J PHYS CH A, 104(38), 2000, pp. 8759-8764
Citations number
26
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
1089-5639 → ACNP
Volume
104
Issue
38
Year of publication
2000
Pages
8759 - 8764
Database
ISI
SICI code
1089-5639(20000928)104:38<8759:VARSOF>2.0.ZU;2-Q
Abstract
An electronic absorption spectrum of FO has yet to be observed experimental ly but as a guide for future spectroscopic studies of this radical, CASSCF/ MRCI ab initio calculations have been performed to locate and identify the lowest energy valence and Rydberg states. No bound valence excited potentia ls were found save the a(4)Sigma(-) state. The calculations provide estimat es of the transition energies T-e to the lowest Rydberg states and the wave lengths required for spectroscopic detection. Results for both the doublet and quartet states are presented, revealing the 3s sigma, 3p pi, 3p sigma, 3d delta, 4d sigma, 3d pi, and 4d delta Rydberg orbitals. It is likely that the repulsive valence states 1(2)Sigma(-) and 1(2)Delta predissociate the lowest Rydberg states of the same symmetry. Consequently, the 2 Pi Rydberg states, three of which are found here, are the most promising candidates fo r optical detection.