Subject: O2(a-X) splitting

From: Roy Jensen <[email-masked]>
Date: Thu, 13 Mar 2003 15:42:50 -0800 (PST)

All

I was looking at the splitting between the a-1-delta and X-3-sigma states
of oxygen using the UQCISD/6-311++G(d,p) level of theory. The calculated
singlet-triplet spacing is 47 % higher than the experimentally observed
value (11618 vs 7918 cm-1, respectively). I am sure there is a ready
explanation for this; however, I am drawing a blank...any insights
would be greatly appreciated!

Roy Jensen

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