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On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Published inFaraday discussions, vol. 124, p. 63-68
Publication date2003
Abstract

An attempt has been made to study the reaction between a uranium atom and a nitrogen molecule theoretically using multiconfigurational wave functions. The C2v part of the reaction surface has been computed for several electronic states of various spin multiplicities. The system proceeds from a neutral uranium atom in its (5f)3(6d)(7s)2, 5L ground state to the linear molecule NUN, which has a [1][sigma]+g ground state and uranium in a formal U(VI) oxidation state. The effect of spin–orbit coupling has been estimated at crucial points along the reaction. These preliminary results shows that the system proceeds from a quintet state for U+N2, via a triplet transition state to the final closed shell molecule. An eventual energy barrier for the insertion reaction is caused by the spin–orbit coupling energy.

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GAGLIARDI, Laura, LA MANNA, Gianfranco, ROOS, Björn O. On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt. In: Faraday discussions, 2003, vol. 124, p. 63–68. doi: 10.1039/b211224h
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ISSN of the journal1359-6640
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