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Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2

Roos, Björn LU ; Malmqvist, Per-Åke LU and Gagliardi, Laura (2006) In Journal of the American Chemical Society 128(51). p.17000-17006
Abstract
Multiconfigurational quantum chemical methods (CASSCF/CASPT2) have been used to study the chemical bond in the actinide diatoms Ac-2, Th-2, Pa-2, and U-2. Scalar relativistic effects and spin-orbit coupling have been included in the calculations. In the Ac-2 and Th-2 diatoms the atomic 6d, 7s, and 7p orbitals are the significant contributors to the bond, while for the two heavier diatoms, the 5f orbitals become increasingly important. Ac-2 is characterized by a double bond with a (3)Sigma(-)(g)(0(g)(+)) ground state, a bond distance of 3.64. angstrom, and a bond energy of 1.19 eV. Th-2 has quadruple bond character with a D-3(g)(1(g)) ground state. The bond distance is 2.76 angstrom and the bond energy (D-0) 3.28 eV. Pa-2 is characterized... (More)
Multiconfigurational quantum chemical methods (CASSCF/CASPT2) have been used to study the chemical bond in the actinide diatoms Ac-2, Th-2, Pa-2, and U-2. Scalar relativistic effects and spin-orbit coupling have been included in the calculations. In the Ac-2 and Th-2 diatoms the atomic 6d, 7s, and 7p orbitals are the significant contributors to the bond, while for the two heavier diatoms, the 5f orbitals become increasingly important. Ac-2 is characterized by a double bond with a (3)Sigma(-)(g)(0(g)(+)) ground state, a bond distance of 3.64. angstrom, and a bond energy of 1.19 eV. Th-2 has quadruple bond character with a D-3(g)(1(g)) ground state. The bond distance is 2.76 angstrom and the bond energy (D-0) 3.28 eV. Pa-2 is characterized by a quintuple bond with a (3)Sigma(-)(g)(0(g)(+)) ground state. The bond distance is 2.37 angstrom and the bond energy 4.00 eV. The uranium diatom has also a quintuple bond with a O-7(g) (8(g)) ground state, a bond distance of 2.43 angstrom, and a bond energy of 1.15 eV. It is concluded that the strongest bound actinide diatom is Pa-2, characterized by a well-developed quintuple bond. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of the American Chemical Society
volume
128
issue
51
pages
17000 - 17006
publisher
The American Chemical Society
external identifiers
  • wos:000242941600106
  • scopus:33846010188
ISSN
1520-5126
DOI
10.1021/ja066615z
language
English
LU publication?
yes
id
e17c2df0-c680-4c4d-921c-1485e7f2b0c8 (old id 681495)
date added to LUP
2007-12-20 14:36:01
date last changed
2018-09-16 04:17:23
@article{e17c2df0-c680-4c4d-921c-1485e7f2b0c8,
  abstract     = {Multiconfigurational quantum chemical methods (CASSCF/CASPT2) have been used to study the chemical bond in the actinide diatoms Ac-2, Th-2, Pa-2, and U-2. Scalar relativistic effects and spin-orbit coupling have been included in the calculations. In the Ac-2 and Th-2 diatoms the atomic 6d, 7s, and 7p orbitals are the significant contributors to the bond, while for the two heavier diatoms, the 5f orbitals become increasingly important. Ac-2 is characterized by a double bond with a (3)Sigma(-)(g)(0(g)(+)) ground state, a bond distance of 3.64. angstrom, and a bond energy of 1.19 eV. Th-2 has quadruple bond character with a D-3(g)(1(g)) ground state. The bond distance is 2.76 angstrom and the bond energy (D-0) 3.28 eV. Pa-2 is characterized by a quintuple bond with a (3)Sigma(-)(g)(0(g)(+)) ground state. The bond distance is 2.37 angstrom and the bond energy 4.00 eV. The uranium diatom has also a quintuple bond with a O-7(g) (8(g)) ground state, a bond distance of 2.43 angstrom, and a bond energy of 1.15 eV. It is concluded that the strongest bound actinide diatom is Pa-2, characterized by a well-developed quintuple bond.},
  author       = {Roos, Björn and Malmqvist, Per-Åke and Gagliardi, Laura},
  issn         = {1520-5126},
  language     = {eng},
  number       = {51},
  pages        = {17000--17006},
  publisher    = {The American Chemical Society},
  series       = {Journal of the American Chemical Society},
  title        = {Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2},
  url          = {http://dx.doi.org/10.1021/ja066615z},
  volume       = {128},
  year         = {2006},
}