On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1416595
- author
- Gagliardi, L. ; La Manna, G. and Roos, Björn LU
- organization
- publishing date
- 2003
- 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}}, }