Theoretical studies on structures of neptunyl carbonates: NpO 2(CO3)m(H2O)n q- (m = 1-3, n = 0-3) in aqueous solution

Inorganic Chemistry

Volumn 46, Issue 25, 2007, Pages 10510-10519

  Balasubramanian, K ^a,b,c   Cao, Zhiji ^a  

^a CALIFORNIA STATE UNIVERSITY   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONIC ACID DERIVATIVE; NEPTUNIUM; OXYGEN; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; SOLUTION AND SOLUBILITY;

CARBONATES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEPTUNIUM; OXYGEN; SOLUTIONS; SPECTROPHOTOMETRY, INFRARED; WATER;

EID: 37349012126     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic700486u     Document Type: Article

References (51)

1. Maya, L. Inorg. Chem. 1984, 23, 3926.
2. Grenthe, I.; Riglet, C.; Vitorge, P. Inorg. Chem. 1986, 25, 1679.
3. Nash, K. L.; Cleveland, J. M.; Rees, T. F. J. Environ. Radioact. 1988, 7, 131.
4. Nitsche, H.; Lee, S. C.; Gatti, R. C. J. Radioanal. Nucl. Chem. 1988, 124, 171.
5. Nitsche, H.; Standifer, E. M.; Silva, R. J. Lanthanide Actinide Res. 1990, 3, 203.
6. Nitsche, H. Radiochim. Acta 1991, 52-3, 3.
7. Palmer, P. D.; Clark, D. L.; Newton, T. W. Abstr. Pap. - Am. Chem. Soc. 1993, 206, 3.
8. Pratopo, M. I.; Moriyama, H.; Higashi, K. J. Nucl. Sci. Technol. 1993, 30, 1024.
9. Clark, D. L.; Hobart, D. E.; Neu, M. P. Chem. Rev. 1995, 95, 25.
10. Moriyama, H.; Pratopo, M. I.; Higashi, K. Radiochim. Acta 1995, 69, 49.
11. Palmer, P. D.; Clark, D. L.; Neu, M. P.; Tait, C. D.; Ekberg, S. A.; Newton, T. W. Abstr. Pap. - Am. Chem. Soc. 1995, 209, 6.
12. Clark, D. L.; Conradson, S. D.; Ekberg, S. A.; Hess, N. J.; Janecky, D. R.; Neu, M. P.; Palmer, P. D.; Tait, C. D. New J. Chem. 1996, 20, 211.
13. Clark, D. L.; Conradson, S. D.; Ekberg, S. A.; Hess, N. J.; Neu, M. P.; Palmer, P. D.; Runde, W.; Tait, C. D. J. Am. Chem. Soc. 1996, 118, 2089.
14. Runde, W.; Neu, M. P.; Clark, D. L. Geochim. Cosmochim. Acta 1996, 60, 2065.
15. Clark, D. L.; Conradson, S. D.; Neu, M. P.; Palmer, P. D.; Runde, W.; Tait, C. D. J. Am. Chem. Soc. 1997, 119, 5259.
16. Kato, Y.; Kimura, T.; Yoshida, Z.; Nitani, N. Radiochim. Acta 1998, 82, 63.
17. Gagliardi, L.; Roos, B. O. Inorg. Chem. 2002, 41, 1315.
18. Vallet, V.; Macak, P.; Wahlgren, U.; Grenthe, I. Theor. Chem. Acc. 2006, 115, 145.
19. Pyykkö, P.; Li, J.; Runeberg, N. J. Phys. Chem. 1994, 98, 4809.
20. Schreckenbach, G.; Hay, P. J.; Martin, R. L. J. Comput. Chem. 1999, 20, 70.
21. Zhang, Z. Y.; Pitzer, R. M. J. Phys. Chem. A 1999, 103, 6880.
22. Andrews, L.; Zhou, M. F.; Liang, B. Y.; Li, J.; Bursten, B. E. J. Am. Chem. Soc. 2000, 122, 11440.
23. Straka, M.; Dyall, K. G.; Pyykkö, P. Theor. Chem. Acc. 2001, 106, 393.
24. Li, J.; Bursten, B. E.; Liang, B. Y.; Andrews, L. Science 2002, 295, 2242.
25. Cao, Z. J.; Balasubramanian, K. J. Chem. Phys. 2005, 123, 114309.
26. Ermler, W. C.; Ross, R. B.; Christiansen, P. A. Int. J. Quantum Chem. 1991, 40, 829.
27. Cao, X. Y.; Dolg, M.; Stoll, H. J. Chem. Phys. 2003, 118, 487.
28. Kuchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535.
29. Pacios, L. F.; Christiansen, P. A. J. Chem. Phys. 1985, 82, 2664.
30. Dunning, T. H.; Hay, P. J. Methods of Electronic Structure Theory; Plenum: New York, 1977; p 1.
31. van Duijneveldt, F. B. IBM Tech. Res. Rep. 1971, RF945.
32. Majumdar, D.; Roszak, S.; Balasubramanian, K.; Nitsche, H. Chem. Phys. Lett. 2003, 372, 232.
33. Wheaton, V.; Majumdar, D.; Balasubramanian, K.; Chauffe, L.; Allen, P. G. Chem. Phys. Lett. 2003, 371, 349.
34. Chaudhuri, D.; Balasubramanian, K. Chem. Phys. Lett. 2004, 399, 67.
35. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
36. Møller, C.; Plesset, M. Phys. Rev. 1943, 46, 618.
37. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
38. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
39. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B; Condens. Matter Mater. Phys. 1988, 37, 785.
40. Cances, E.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032.
41. Mennucci, B.; Cances, E.; Tomasi, J. J. Phys. Chem. B 1997, 101, 10506.
42. Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 106, 5151.
43. Tomasi, J.; Mennucci, B.; Cances, E. J. Mol. Struct.: THEOCHEM 1999, 464, 211.
44. Hehere, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
45. Ben-Nairn, A. J. Phys. Chem. 1978, 82, 792.
46. NIST Chemistry WebBook; U.S. National Institute of Standards and Techology: Gaithersburg, MD. http://webbook.nist.gov/chemistry
47. Frisch, M. J.; Tracks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; 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.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2005.
48. Madic, C.; Hobart, D. E.; Begun, G. M. Inorg. Chem. 1983, 22, 1494.
49. Tait, C. D. In Book of Abstracts, Symposium on Heavy Element Complexes: The Convergence of Theory and Experiment; 217th ACS National Meeting, Anaheim, CA, March 21-25, 1999; American Chemical Society: Washington, DC, 1999.
50. Jones, L. H.; Penneman, R. A. J. Chem. Phys. 1953, 21, 542.
51. Matsika, S.; Pitzer, R. M. J. Phys. Chem. A 2000, 104, 4064.