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

L. Gagliardi, G. La Manna, Björn Roos

Research output: Contribution to journalArticlepeer-review

38 Citations (SciVal)

Abstract

An attempt has been made to study the reaction between a uranium atom and a nitrogen molecule theoretically using multiconfigurational wave functions. The C-2v 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), 5 L 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 + N-2, 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.
Original languageEnglish
Pages (from-to)63-68
JournalFaraday Discussions
Volume124
DOIs
Publication statusPublished - 2003

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

  • Theoretical Chemistry

Keywords

  • ELECTRONIC-STRUCTURE
  • INFRARED-SPECTRA
  • 2ND-ORDER PERTURBATION-THEORY
  • UO2
  • CHEMISTRY
  • SOLID NEON

Fingerprint

Dive into the research topics of 'On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt'. Together they form a unique fingerprint.

Cite this