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I am trying to calculate PES for Molecular Oxygen and Atomic Nitrogen Exchange reaction. This is also known as Zeldowich reaction. I found that for asingle reactions, there are many PES's which I believe are for different electronic configurations of the NO2 PES. I found that the multiplicity can be 2 or 4. Also I find different surface being named as A' and A" in the literature. I would like to what exactly are these and how can I compute these in Gaussian?

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    $\begingroup$ Could you include the citation to the literature you are referring to, please. A scheme of the reaction and/or a reference would also be very much appreciated. $\endgroup$ – Martin - マーチン Jul 23 '15 at 7:31

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