Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
(2010) In Journal of the American Chemical Society 132. p.84848488 Abstract
 Laser evaporation of carbonrich uranium/carbon alloys followed by atom reactions in a solid argon matrix and trapping at 8 K gives weak infrared absorptions for CUO at 852 and 804 cm−1. A new band at 827 cm−1 becomes a doublet with mixed carbon 12 and 13 isotopes and exhibits the 1.0381 isotopic frequency ratio, which is appropriate for the UC diatomic molecule, and another new band at 891 cm−1 gives a threeband mixed isotopic spectrum with the 1.0366 isotopic frequency ratio, which is characteristic of the linear CUC molecule. CASPT2 calculations with dynamical correlation find the C≡U≡C ground state as linear 3Σu+ with 1.840 Å bond length and molecular orbital occupancies for an effective bond order of 2.83. Similar calculations with... (More)
 Laser evaporation of carbonrich uranium/carbon alloys followed by atom reactions in a solid argon matrix and trapping at 8 K gives weak infrared absorptions for CUO at 852 and 804 cm−1. A new band at 827 cm−1 becomes a doublet with mixed carbon 12 and 13 isotopes and exhibits the 1.0381 isotopic frequency ratio, which is appropriate for the UC diatomic molecule, and another new band at 891 cm−1 gives a threeband mixed isotopic spectrum with the 1.0366 isotopic frequency ratio, which is characteristic of the linear CUC molecule. CASPT2 calculations with dynamical correlation find the C≡U≡C ground state as linear 3Σu+ with 1.840 Å bond length and molecular orbital occupancies for an effective bond order of 2.83. Similar calculations with spinorbit coupling show that the U≡C diatomic molecule has a quintet (Λ = 5, Ω = 3) ground state, a similar 1.855 Å bond length, and a fully developed triple bond of 2.82 effective bond order. (Less)
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https://lup.lub.lu.se/record/1609913
 author
 Wang, Xuefeng ; Andrews, Lester ; Malmqvist, PerÅke ^{LU} ; Roos, Björn ^{LU} ; Gonçalves, António P ; Pereira, Cláudia C L ; Marçalo, Joaquim ; Godart, Claude and Villeroy, Benjamin
 organization
 publishing date
 2010
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Journal of the American Chemical Society
 volume
 132
 pages
 8484  8488
 publisher
 The American Chemical Society (ACS)
 external identifiers

 wos:000278905700048
 pmid:20504028
 scopus:77953624396
 ISSN
 15205126
 DOI
 10.1021/ja102475t
 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
 6e31a1e047564b0b929dfd29e51717c0 (old id 1609913)
 date added to LUP
 20160401 13:09:37
 date last changed
 20230319 00:07:48
@article{6e31a1e047564b0b929dfd29e51717c0, abstract = {{Laser evaporation of carbonrich uranium/carbon alloys followed by atom reactions in a solid argon matrix and trapping at 8 K gives weak infrared absorptions for CUO at 852 and 804 cm−1. A new band at 827 cm−1 becomes a doublet with mixed carbon 12 and 13 isotopes and exhibits the 1.0381 isotopic frequency ratio, which is appropriate for the UC diatomic molecule, and another new band at 891 cm−1 gives a threeband mixed isotopic spectrum with the 1.0366 isotopic frequency ratio, which is characteristic of the linear CUC molecule. CASPT2 calculations with dynamical correlation find the C≡U≡C ground state as linear 3Σu+ with 1.840 Å bond length and molecular orbital occupancies for an effective bond order of 2.83. Similar calculations with spinorbit coupling show that the U≡C diatomic molecule has a quintet (Λ = 5, Ω = 3) ground state, a similar 1.855 Å bond length, and a fully developed triple bond of 2.82 effective bond order.}}, author = {{Wang, Xuefeng and Andrews, Lester and Malmqvist, PerÅke and Roos, Björn and Gonçalves, António P and Pereira, Cláudia C L and Marçalo, Joaquim and Godart, Claude and Villeroy, Benjamin}}, issn = {{15205126}}, language = {{eng}}, pages = {{84848488}}, publisher = {{The American Chemical Society (ACS)}}, series = {{Journal of the American Chemical Society}}, title = {{Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.}}, url = {{http://dx.doi.org/10.1021/ja102475t}}, doi = {{10.1021/ja102475t}}, volume = {{132}}, year = {{2010}}, }