Abstract
Off-diagonal spin–orbit coupling matrix elements are calculated for the lowest 1Σ+, 3Π and 3Σ– states of the rare-gas oxides from SCF wave functions in a double-zeta basis. From the resulting parameters and calculated potential energy curves of Dunning and Hay, estimates of the O(1D) collisional quenching rate constant at 300 K have been made. Calculated values are in good agreement with experiment for Ar and a little too low for Kr and Xe; this may be due to an under-estimation of the spin–orbit parameter. For Ne the calculated value is too low by a factor 104. Reduction of the calculated crossing point by a factor of three would be needed to give agreement with experiment, suggesting that latter may be in error. Experimental data at other temperatures is needed unambiguously to decide the source of error.
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Schedule a callMore From: Journal of the Chemical Society, Faraday Transactions 2
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