Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

Nature

Volumn 433, Issue 7028, 2005, Pages 848-851

  Gagliardi, Laura ^a   Roos, Björn O ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DEMODULATION; HYDROGEN; TRANSITION METALS; URANIUM;

BONDING ELECTRONS; COVALENT BONDING; QUANTUM CHEMICAL CALCULATIONS; URANIUM MOLECULES;

QUANTUM THEORY;

ACTINIDE; FERROMAGNETIC MATERIAL; URANIUM; WATER;

BIOLOGY;

ARTICLE; ATOM; CALCULATION; COVALENT BOND; ELECTRON; ENERGY; GAS; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

EID: 14744275228     PISSN: 00280836     EISSN: None     Source Type: Journal    
DOI: 10.1038/nature03249     Document Type: Article

References (14)

1. Lewis, G. N. The atom and the molecule. J. Am. Chem. Soc. 38, 762-786 (1916).
2. Heitler, W. & London, F. Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik. Z. Phys. 44, 455-472 (1927).
3. Souter, P. F., Kushto, G. P., Andrews, L. & Neurock, M. Experimental and theoretical evidence for the formation of several uranium hydride molecules. J. Am. Chem. Soc. 119, 1682-1687 (1997).
4. 2. High Temp. 12, 1156-1158 (1974).
5. Pepper, M. & Bursten, B. E. Ab initio studies of the electronic structure of the diuranium molecule. Am. Chem. Soc. 112, 7803-7804 (1990).
6. 2O. Inorg. Chem, 4, 330-333 (1965).
7. Cotton, F. A. & Walton, R. A. Multiple Bonds between Metal Atoms (Wiley & Sons, New York, 1982).
8. Roos, B. O. The ground state potential for the chromium dimer revisited. Collect. Czech. Chem. Commun. 68, 265-274 (2003).
9. Roos, B. O. in Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry - II Ch. 69 (ed. Lawley, K. P.) 399-445 (Wiley & Sons, Chichester, 1987).
10. Andersson, K., Malmqvist, P.-Å., Roos, B. O., Sadlej, A. J. & Wolinski, K. J. Second-order perturbation theory with a CASSCF reference function. Phys. Chem. 94, 5483-5488 (1990).
11. Pyykkö, P. Relativistic effects in structural chemistry. Chem. Rev. 88, 563-594 (1988).
12. Karlström, G. et al. MOLCAS: a program package for computational chemistry. Comput. Mater. Sci. 28, 222-239 (2003).
13. 2 molecule. J. Am. Chem. Soc. (in the press).
14. Roos, B. O. & Malmqvist, P.-Å. Relativistic quantum chemistry-the multiconfigurational approach. Phys. Chem. Chem. Phys. 6, 2919-2927 (2004).