Abstract
The electronic states and spectroscopic properties of the xenon halides, XeX (where X=F, C1, Br, I), are characterized on the basis of ab initio configuration interaction calculations. States dissociating to Xe(1S)+X(2P) and Xe+(2P)+X−(1S) are treated, and the effects of spin-orbit coupling are introduced in a semiempirical atoms-in-molecules model. The intense laser emissions in XeF (353 nm), XeC1 (308 nm), and XeBr (283 nm) and the strong fluorescence in XeI (253 nm) arise from a transition from the lowest Ω=1/2 state to the lowest covalent 1/2 state (III1/2→I1/2 in our notation). The calculated lifetimes for these transitions are all 11–12 nsec. Four other major emissions with ΔΩ=0 are predicted for each XeX species.
Keywords
XenonIonic bondingHalideAtomic physicsAb initioConfiguration interactionCovalent bondChemistrySpin–orbit interactionAb initio quantum chemistry methodsCoupling (piping)MoleculeMaterials sciencePhysicsIonInorganic chemistryExcited stateCondensed matter physics
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Publication Info
- Year
- 1978
- Type
- article
- Volume
- 69
- Issue
- 5
- Pages
- 2209-2220
- Citations
- 189
- Access
- Closed
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Cite This
P. Jeffrey Hay,
Thom H. Dunning
(1978).
The covalent and ionic states of the xenon halides.
The Journal of Chemical Physics
, 69
(5)
, 2209-2220.
https://doi.org/10.1063/1.436780
Identifiers
- DOI
- 10.1063/1.436780