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

Laura Gagliardi | Zendy; Gianfranco La Manna | Zendy; Bj�rn O. Roos | Zendy

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

Author(s) -

Laura Gagliardi,

Gianfranco La Manna,

Bj�rn O. Roos

Publication year - 2003

Publication title -

faraday discussions

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.255

H-Index - 110

eISSN - 1364-5498

pISSN - 1359-6640

DOI - 10.1039/b211224h

Subject(s) - uranium , molecule , atom (system on chip) , chemistry , atomic physics , spin states , ground state , spin (aerodynamics) , potential energy surface , nitrogen , coupling (piping) , physics , materials science , thermodynamics , nuclear physics , organic chemistry , computer science , metallurgy , embedded system

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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