OXYGEN OPTICAL TRANSTION IN COLLISION COMPLEX WITH CHLORINE A TOM
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Date
1994
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Ohio State University
Abstract
The quantum-chemical calculation by method MINDO/3 C1 for models of collision complex of oxygen molecule with chlorine atom had been performed. The intermolecular distance (R) is changed from 3,4 A to 2,8 A under the symmetrical geometry of rapprochement $(C_{2\nu})$ as well as under asymmetrical $(C_{8})$. It is shown, that under the asymmetrical rapprochement the intensity of transition $a{^{1}} \Delta_{g}-X^{3} \Sigma_{g}{^{-}}$ in oxygen is enhanced into seven orders. In an isolated molecule $O_{2}$ this transition is magnetic-dipole $(f = 4 \cdot 10^{-12})$ and induced by spin-orbit coupling (SOC); and in collision complex with chlorine it acquires electric-dipole character (without account of SOC) by some charge-transfer-state admixtures $O_{2}{^{+}}-Cl^{-}$. It is interesting to not that the ${^{1}\Delta}_{g}-X^{3} \Sigma_{g}{^{-}}$ transition intensity in oxygen under the geometry of rapprochement $C_{e}(f=1,2 \cdot 1^{-5})$ enhances in three orders the intensity of the same transition but under symmetrical configuration $C_{2v} (f = 7,4 \cdot 10^{-8})$. Moreover the Radiative lifetime of oxygen molecule metastable state ${^{1}\Delta}_{g}$ in the symmetry $C_{2v} (\tau = 0, 68 s)$ exceeds in 63 times the radiative lifetime than the $C_{8}$ configuration.
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Author Institution: Cherkassy Engineering and Technological Institute