A theoretical study of the structure and bonding of UOX4 (X = F, Cl, Br, I) molecules: The importance of inverse trans influence

ChemPhysChem

Volumn 7, Issue 2, 2006, Pages 455-462

  Kovács, Attila ^a   Konings, Rudy J M ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b JOINT RESEARCH CENTRE   (Italy)

Author keywords

Ab initio calculations; Actinides; Density functional calculations; Oxyhalides; Uranium

Indexed keywords

ACTINIDES; ATOMS; CALCULATIONS; CESIUM; CHEMICAL BONDS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; URANIUM; URANIUM COMPOUNDS;

AB INITIO CALCULATIONS; EQUATORIAL POSITIONS; EXCHANGE-CORRELATION FUNCTIONALS; OXYHALIDES; QUANTUM CHEMICAL CALCULATIONS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; RELATIVISTIC EFFECTIVE CORE POTENTIALS; TETRAGONAL PYRAMIDS;

DENSITY FUNCTIONAL THEORY;

EID: 32944456909     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200500324     Document Type: Article

References (68)

1. M. Dolg in Encyclopedia of Computational Chemistry (Eds.: P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, pp. 1478-1486.
2. N. Kaltsoyannis, P. Scott, The f Elements, Oxford University Press, Oxford, 1999.
3. R. G. Denning, Struct. Bonding 1992, 79, 215-276.
4. D. L. Clark, D. W. Keogh, M. P. Neu, W. Runde in Uranium and Uranium Compounds (Ed.: M. Howe-Grant), Wiley, New York, 1997.
5. G. Schreckenbach, P. J. Hay, R. L. Martin, Inorg. Chem. 1998, 37, 4442-4451.
6. P. Pyykkö, J. Li, N. Runeberg, J. Phys. Chem. 1994, 98, 4809-4813.
7. N. Kaltsoyannis, Inorg. Chem. 2000, 39, 6009-6017.
8. M. J. S. Dewar, Bull. Soc. Chim. Fr. 1951, 18, C79.
9. J. Chatt, L. A. Duncanson, J. Chem. Soc. 1953, 2939-2947.
10. C. Heinemann, H. Schwarz, Chem. Eur. J. 1995, 1, 7-11.
11. K. L. Brown, N. Kaltsoyannis, J. Chem. Soc. Dalton Trans. 1999, 4425-4430.
12. M. Zhou, L. Andrews, J. Chem. Phys. 1999, 111, 11 044-11 049.
13. L. Gagliardi, B. O. Roos, Chem. Phys. Lett. 2000, 331, 229-234.
14. L. Gagliardi, G. F. La-Manna, B. O. Roos, Faraday Discuss. 2003, 124, 63-68.
15. B. O. Roos, P. O. Widmark, L. Gagliardi, Faraday Discuss. 2003, 124, 57-62.
16. L. Gagliardi, M. C. Heaven, J. W. Krogh, B. O. Roos, J. Am. Chem. Soc. 2005, 127, 86-91.
17. Q. Wang, R. M. Pitzer, J. Phys. Chem. A 2001, 105, 8370-8375.
18. M. Straka, K. G. Dyall, P. Pyykkö, Theor. Chim. Acc. 2001, 106, 393-403.
19. T. Privalov, B. Schimmelpfennig, U. Wahlgren, I. Grenthe, J. Phys. Chem. A 2002, 106, 11 277-11 282.
20. A. Kovács, R. J. M. Konings, J. Mol. Struct. (Theochem) 2004, 684, 35-42.
21. J. H. Levy, J. C. Taylor, P. W. Wilson, J. Inorg. Nucl. Chem. 1977, 39, 1989-1991.
22. J. C. Taylor, P. W. Wilson, J. Chem. Soc. Chem. Commun. 1974, 232-233.
23. K. H. Lau, R. D. Brittain, D. L. Hildenbrand, J. Phys. Chem. 1985, 89, 4369-4373.
24. V. K. Smirnov, L. N. Gorokhov, Russ. J. Phys. Chem. 1984, 58, 346-349.
25. P. F. Souter, L. Andrews, J. Mol. Struct. 1997, 472, 161-167.
26. C. Moller, M. S. Plesset, Phys. Rev. 1934, 46, 618-622.
27. F. Jensen, Introduction to Computational Chemistry, Wiley, New York, 1999.
28. Gaussian 03 (Revision B.05), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 2003.
29. F. M. Bickelhaupt, E. J. Baerends, Rev. Comput. Chem. 2000, 15, 1-86.
30. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, S. J. A. van Gisbergen, C. F. Guerra, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
31. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
32. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
33. J. Li, B. E. Bursten, J. Am. Chem. Soc. 1997, 119, 9021-9032.
34. L. Joubert, P. Maldivi, J. Phys. Chem. A 2001, 105, 9068-9076.
35. V. Vetere, P. Maldivi, C. Adamo, J. Comput. Chem. 2003, 24, 850-858.
36. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
37. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13 244-13 249.
38. http://www.theochem.uni-stuttgart.de/
39. http://www.emsl.pnl.gov/forms/basisform.html
40. Y.-K. Han, K. Hirao, J. Chem. Phys. 2000, 113, 7345-7350.
41. W. A. de Jong, R. J. Harrison, J. A. Nichols, D. A. Dixon, Theor. Chem. Acc. 2001, 107, 22-26.
42. E. R. Batista, R. L. Martin, P. J. Hay, J. E. Peralta, G. E. Scuseria, J. Chem. Phys. 2004, 121, 2144-2150.
43. A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431-1441.
44. J. Andzelm, S. Huzinaga, M. Klobukowski, E. Radzio, Y. Sakai, H. Tatekawi, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
45. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597-4610.
46. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1994, 101, 9783-9792.
47. E. van Lenthe, A. E. Ehlers, E. J. Baerends, J. Chem. Phys. 1999, 110, 8943-8953.
48. M. Straka, M. Patzschke, P. Pyykkö, Theor. Chem. Acc. 2003, 109, 332-340.
49. J. G. Snijders, E. J. Baerends, P. Vernooijs, At. Nucl. Data Tables 1982, 26, 483-509.
50. J. Krijn, E. Baerends Fit Functions in the HFS Method . Internal report (in Dutch), Vrije Universiteit, Amsterdam, 1984.
51. G. Schaftenaar, Molden 3.8, Centre for Molecular and Biomolecular Informatics, University of Nijmegen, Nijmegen, 2003.
52. GaussView 3.09, Gaussian, Inc., Pittsburgh, PA, 2003.
53. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
54. http://www.chemistry.mcmaster.ca/aimpac/aimpac.html
55. F. Eckert, A. Klamt, AIChE J. 2002, 48, 369-385.
56. I. S. Alekseichuk, V. V. Ugarov, N. G. Rambidi, V. A. Legasov, V. B. Sokolov, Dokl. Akad. Nauk SSSR 1981, 257, 625-628.
57. I. S. Alekseichuk, V. V. Ugarov, N. G. Rambidi, V. A. Legasov, V. B. Sokolov, Proc. Acad. Sci. USSR 1981, 257, 99-101.
58. I. M. Zharskii, G. I. Novikov, E. Z. Zasorin, V. P. Spiridonov, Dokl. Akad. Nauk BSSR 1976, 20, 234-236,.
59. J. Huang, K. Hedberg, J. M. Shreeve, S. P. Mallela, Inorg. Chem. 1988, 27, 4633-4635.
60. G. Schreckenbach, P. J. Hay, R. L. Martin, J. Comput. Chem. 1999, 20, 70-90.
61. G. Schreckenbach, Inorg. Chem. 2000, 39, 1265-1274.
62. J. F. De Wet, J. G. H. Du Perez, J. Chem. Soc. Dalton Trans. 1978, 592-597.
63. E. O'Grady, N. Kaltsoyannis, J. Chem. Soc. Dalton Trans. 2002, 1233-1239.
64. Y.-K. Han, J. Comput. Chem. 2001, 22, 2010-2017.
65. J. Li, B. E. Bursten, B. Y. Liang, L. Andrews, Science 2002, 295, 2242-2245.
66. L. Andrews, B. Liang, J. Li, B. Bursten, J. Am. Chem. Soc. 2003, 125, 3126-3139.
67. D. R. Olander, S. K. Yagnik, C. H. Tsai, J. Appl. Phys. 1988, 64, 2680-2695.
68. G. Lanza, C. Minichino, ChemPhysChem 2004, 5, 120-123.