title: On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt.
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 mulltiplicities. 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 1sigma(+)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.
authors.affiliation: Department of Physical Chemistry F. Accascina, Viale delle Scienze, 901128 Palermo, Italy. laura.g@ciam.unibo.it
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.forename: Gianfranco
authors.initials: G
authors.lastname: La Manna
authors.forename: Björn O
authors.initials: BO
authors.lastname: Roos