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

Gagliardi, L.; La Manna, G. and Roos, Björn LU (2003) In Faraday Discussions 124. p.63-68
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
ELECTRONIC-STRUCTURE, INFRARED-SPECTRA, 2ND-ORDER PERTURBATION-THEORY, UO2, CHEMISTRY, SOLID NEON
in
Faraday Discussions
volume
124
pages
63 - 68
publisher
Royal Society of Chemistry
external identifiers
  • wos:000184684800006
  • scopus:1642304108
ISSN
1364-5498
DOI
10.1039/b211224h
language
English
LU publication?
yes
id
9121b60c-2552-4db7-b057-df194aaba5b4 (old id 1416595)
date added to LUP
2009-06-16 13:56:41
date last changed
2018-05-29 09:38:15
@article{9121b60c-2552-4db7-b057-df194aaba5b4,
  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.},
  author       = {Gagliardi, L. and La Manna, G. and Roos, Björn},
  issn         = {1364-5498},
  keyword      = {ELECTRONIC-STRUCTURE,INFRARED-SPECTRA,2ND-ORDER PERTURBATION-THEORY,UO2,CHEMISTRY,SOLID NEON},
  language     = {eng},
  pages        = {63--68},
  publisher    = {Royal Society of Chemistry},
  series       = {Faraday Discussions},
  title        = {On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt},
  url          = {http://dx.doi.org/10.1039/b211224h},
  volume       = {124},
  year         = {2003},
}