Volume 124, 2003
From the journal:

Faraday Discussions

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

Laura Gagliardi,*a   Gianfranco La Mannaa  and  Björn O. Roosb  

* Corresponding authors

a Department of Physical Chemistry “F. Accascina”, Viale delle Scienze, 90128 Palermo, Italy
E-mail: laura.g@ciam.unibo.it

b Department of Theoretical Chemistry, Chemical Center, P.O.B. 124, S-221 00 Lund, Sweden

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 1Σ+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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Article information

DOI
https://doi.org/10.1039/B211224H
Article type
Paper
Submitted
14 Nov 2002
Accepted
04 Dec 2002
First published
06 May 2003

Faraday Discuss., 2003,124, 63-68

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

L. Gagliardi, G. La Manna and B. O. Roos, Faraday Discuss., 2003, 124, 63 DOI: 10.1039/B211224H

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