Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/681495
- author
- Roos, Björn LU ; Malmqvist, Per-Åke LU and Gagliardi, Laura
- organization
- publishing date
- 2006
- 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 (ACS)
- external identifiers
-
- wos:000242941600106
- scopus:33846010188
- pmid:17177451
- ISSN
- 1520-5126
- DOI
- 10.1021/ja066615z
- 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
- e17c2df0-c680-4c4d-921c-1485e7f2b0c8 (old id 681495)
- date added to LUP
- 2016-04-01 16:52:12
- date last changed
- 2023-01-05 03:15:17
@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 (ACS)}},
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}},
doi = {{10.1021/ja066615z}},
volume = {{128}},
year = {{2006}},
}