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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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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
additional info
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)
id
9121b60c-2552-4db7-b057-df194aaba5b4 (old id 1416595)
date added to LUP
2016-04-01 12:06:33
date last changed
2023-01-10 23:14:25
@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}},
  keywords     = {{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}},
  doi          = {{10.1039/b211224h}},
  volume       = {{124}},
  year         = {{2003}},
}