Computational study of the Zr 4+ tetranuclear polymer, [Zr 4(OH) 8(H 2O) 16] 8+

Journal of Physical Chemistry A

Volumn 111, Issue 45, 2007, Pages 11395-11399

  Rao, Niny ^a   Holerca, Marian N ^b   Klein, Michael L ^c   Pophristic, Vojislava ^a  

^a UNIVERSITY OF THE SCIENCES   (United States)

^b Technology Center   (United States)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PICOSECOND TIME SCALE; STRUCTURAL MOTIFS; TETRAMER STRUCTURE; TRIMER CLUSTERS;

LIGANDS; MOLECULAR DYNAMICS; POLYMERS; QUANTUM THEORY;

ZIRCONIUM COMPOUNDS;

POLYMER; ZIRCONIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY;

MODELS, MOLECULAR; POLYMERS; ZIRCONIUM;

EID: 36649013418     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0734880     Document Type: Article

References (39)

1. Richens, D. T. The Chemistry of Aqua Ions; John Wiley & Sons: New York, 1997.
2. Baes, C. F.; Mesmer, R. E. The Hydrolysis of Cations; John Wiley & Sons: New York, 1976.
3. Rosenberg, A. H.; Fitzgerald, J. J. Antiperspirants and Deodorants; Marcel Dekker, Inc.: New York, 1999.
4. Clearfield, A. Rev. Pure Appl. Chem. 1964, 14, 91-108.
5. Clearfield, A.; Vaughan, P. A. Acta Crystallogr. 1956, 9, 555-558.
6. Muha, G. M.; Vaughan, P. A. J. Chem. Phys. 1960, 33, 194-199.
7. Mak, T. C. W. Can. J. Chem. 1968, 46, 3491.
8. Ekberg, C.; Kallvenius, G.; Albinsson, Y.; Brown, P. L. J. Solution Chem. 2004, 33, 41-19.
9. Veyland, A.; Dupont, L.; Pierrard, J. C.; Rimbault, J.; Aplincourt, M. Eur. J. Inorg. Chem. 1998, 1765-1770.
10. Kanazhevskii, V.; Novgorodov, B. N.; Shmachkova, V. P.; Kotsarenko, N. S.; Kriventsov, V. V.; Kochubey, D. I. Mendeleev Commun. Elec. Version 2001, 1-2.
11. Aberg, M. Acta Chem. Scand. A: Phys. Inorg. Chem. 1977, 31, 171-181.
12. ( 12) Northrup, C. J. M. J. Immobilization of U.S. defense nuclear wastes using the SYNROC process. In Scientific Basis for Nuclear Waste Managment; Plenum Press: New York, 1979; Vol. 2, p 265.
13. Cȧr, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
14. Sillanpaa, A. J.; Paivarinta, J. T.; Hotokka, M. J.; Rosenholm, J. B.; Laasonen, K. E. J. Phys. Chem. A 2001, 105, 10111-10122.
15. Pophristic, V.; Balagurusamy, V. S. K.; Klein, M. L. Phys. Chem. Chem. Phys. 2004, 6, 919-923.
16. Pophristic, V.; Klein, M. L.; Holerca, M. N. J. Phys. Chem. A 2004, 108, 113-120.
17. Zielen, A. J.; Connick, R. E. J. Am. Chem. Soc. 1956, 78, 5769.
18. Johnson, J. S.; Kraus, K. A. J. Am. Chem. Soc. 1956, 78, 3937-3943.
19. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710.
20. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
21. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
22. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
23. 4+ ion will be addressed in a separate publication.
24. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
25. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
27. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
28. Frisch, M. J. T., 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. Gaussian 03; Gaussian, Inc.: Pittsburgh, PA, 2004.
29. Martyna, G. J.; Klein, M. L.; Tuckerman, M. J. Chem. Phys. 1992, 97, 2635-2643.
30. Nose, S. J. Chem Phys. 1984, 81, 511.
31. Nose, S. Mol. Phys. 1984, 52, 255.
32. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
33. Rao, N.; Holerca, M. N.; Pophristic, V. J. Chem. Theory Comput. 2007, in press.
34. Zielen, A. J. Report UCRL-2268; University of California Radiation Laboratory, Berkeley, CA, 1953.
35. Safonov, A. A.; Bagatur'yants, A. A.; Korkin, A. A. Microelectron. Eng. 2003, 69, 629-632.
36. Zhao, X.; Ceresoli, D.; Vanderbilt, D. Phys. Rev. B 2005, 71, 085107.
37. Chen, S. G.; Yin, Y. S.; Wang, D. P. J. Mol. Struct. 2004, 690, 181-187.
38. Foschini, C. R.; Filho, O. T.; Juiz, S. A.; Souza, A. G.; Oliveira, J. B. L.; Longo, E.; Leite, E. R.; Paskocimas, C. A.; Varela, J. A. J. Mater. Sci. 2004, 39, 1935-1941.
39. This problem will be addressed in a future publication.