Structure and stability of VO2+ in aqueous solution: A car-parrinello and static ab initio study

Inorganic Chemistry

Volumn 46, Issue 12, 2007, Pages 4835-4843

  Sadoc, Aymeric ^a   Messaoudi, Sabri ^a   Furet, Eric ^a   Gautier, Régis ^a   Le Fur, Eric ^a   Le Pollès, Laurent ^a   Pivan, Jean Yves ^a  

^a UNIV RENNES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347213042     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0614519     Document Type: Article

References (45)

1. Greenwood, N. N.; Earnshaw, A. Vanadium, Niobium and Tantalum. Chemistry of the Elements; Butterworth Heinemann: Oxford, U.K., 1998.
2. Richens, D. T. The Chemistry of Aqua Ions: Synthesis, Structure, and Reactivity: A Tour through the Periodic Table of the Elements; Wiley: Chichester, U.K., 1997.
3. Crans, D. C.; Smee, J. J.; Gaidamauskas, E.; Yang, L. Chem. Rev. 2004, 104, 849.
4. Cruywagen, J. J.; Heyns, J. B. B.; Westra, A. N. Inorg. Chem. 1996, 35, 1556.
5. Cruywagen, J. J.; Heyns, J. B. B. Polyhedron 1991, 10, 249.
6. Dyrssen, D.; Sekine, T. J. Inorg. Nucl. Chem. 1964, 26, 981.
7. Rieger, P. H. Aust. J. Chem. 1973, 26, 1173.
8. Heath, E.; Howarth, O. W. J. Chem. Soc., Dalton Trans. 1981, 1105.
9. Pettersson, L.; Hedman, B.; Nenner, A.-M.; Andersson, I. Acta Chem. Scand. 1985, 39, 499.
10. Pettersson, L.; Andersson, I.; Hedman, B. Chem. Scr. 1985, 25, 309.
11. Ivakin, A. A.; Kurbatova, L. D.; Kruchinina, M. V.; Medvedeva, N. I. Russ. J. Inorg. Chem. (Engl. Transl.) 1986, 31, 219.
12. Cruywagen, J. J.; Heyns, J. B. B.; Visagie, J. L. Polyhedron 1989, 8, 1800.
13. Elvingson, K.; Fritzsche, M.; Rehder, D.; Pettersson, L. Acta Chem. Scand. 1994, 48, 878.
14. Harnung, S. E.; Larsen, E.; Pederson, E. J. Acta Chem. Scand. 1993, 47, 674.
15. Cruywagen, J. J.; Heyns, J. B. B.; Westra, A. N. Inorg. Chem. 1996, 35, 1556.
16. Larson, J. W. J. Chem. Eng. Data 1995, 40, 1276.
17. Bühl, M.; Parrinello, M. Chem. - Eur. J. 2001, 7, 4487.
18. Diaz, N.; Suarez, D.; Merz, K. M. Chem. Phys. Lett. 2000, 326, 288.
19. Rotzinger, F. P. Chem. Rev. 2005, 105, 2003.
20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian03, revision B.04; Gaussian, Inc.: Wallingford, CT, 2004.
21. (a) Becke, A. D. Phys. Rev. A.: At., Mol., Opt. Phys. 1988, 38, 3098.
22. (b) Perdew, J. P. Phys. Rev. B: Condens. Matter 1986, 33, 8822.
23. (a) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
24. (b) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
25. (a) Enzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
26. (b) Adamo, C.; Cossi, M.; Barone, V. J. Mol. Struct. (THEOCHEM) 1999, 493, 145.
27. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
28. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
29. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
30. (a) Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
31. (b) Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384.
32. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294-301.
33. (a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
34. (b) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
35. Schaefer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994,100, 5829.
36. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
37. (b) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769.
38. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.
39. (a) Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
40. (b) Laasonen, K.; Pasquarello, A.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10142.
41. CPMD-3.9.2; Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
42. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
43. Benmelouka, M.; Messaoudi, S.; Furet, E.; Gautier, R.; Le Fur, E.; Pivan, J.-Y. J. Phys. Chem. A 2003, 107, 4122.
44. -, which is kept almost exclusively over the remaining 1.9 ps of the calculation.
45. +.