DFT study of the structural characteristics of the yttrium(3+) aqua ion

Journal of Structural Chemistry

Volumn 47, Issue 3, 2006, Pages 413-419

  Buzko, V Yu ^a   Sukhno, I V ^a   Polushin, A A ^a   Panyushkin, V T ^a  

^a KUBAN STATE UNIVERSITY   (Russian Federation)

Author keywords

Aqua ion; DFT; GGA; LSDA; Yttrium

Indexed keywords

EID: 33750691372     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10947-006-0316-6     Document Type: Article

References (65)

1. D. R. Lide and H. V. Kehiaian, CRC Handbook of Chemistry and Physics, CRC Press, New York (1996/1997).
2. A. S. Monayenkova, S. A. Lezhava, A. A. Popova, and L. A. Tiphlova, J. Chem. Thermodyn., 33, 1679-1686 (2001).
3. E. Matsubara, K. Okuda, and Y. Waseda, J. Phys. Condens. Matter, 2, 9133-9143 (1990).
4. M. I. de Barros Marques, M. Alves Marques, and J. Resina Rodrigues, J. Phys. Condens. Matter, ibid., 4, 7679-7690 (1992).
5. M. Isabel Cabaco, M. Alves Marques, M. I. de Barros Marques, et al., J. Phys. Condens. Matter, ibid., 7, 7409-7418 (1995).
6. K. V. Ragnarsdottir, E. H. Oelkers, D. M. Sherman, and C. R. Collins, Chem. Geol., 151, 29-39 (1998).
7. P. Lindqvist-Reis, K. Lamble, S. Pattanaik, et al., J. Phys. Chem. B, 104, 402 (2000).
8. M. Isabel Cabaco, M. I. de Barros Marques, M. Alves Marques, et al., J. Mol. Liq., 117, 69-76 (2005).
9. D. A. Keire, Jang Yun Hee, Li Lin, et al., Inorg. Chem., 40, 4310-4318 (2001).
10. W. Kohn, A. D. Becker, and R. G. Parr, J. Phys. Chem., 100, 12974 (1996).
11. J. Andzelm and J. Labanowski, Density Functional Methods in Chemistry, Springer, Heidelberg (1991).
12. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford (1991).
13. T. Ziegler, J. Chem. Soc., Dalton Trans., 642-652 (2002).
14. R. Wysokinski and D. Michalska, J. Comp. Chem., 22, No. 9, 901-912 (2001).
15. M. Swart and J. G. Snijders, Theor. Chem. Acc., 110, 34-41 (2003).
16. H. Heiberg, O. Gropen, J. K. Laerdahl, et al., Theor. Chem. Acc., ibid., 118-125.
17. S. Riedel, M. Straka, and M. Kaupp, Phys. Chem. Chem. Phys., 6, 1122-1127 (2004).
18. F. P. Rotzinger, J. Phys. Chem. B, 109, 1510-1527 (2005).
19. M. J. Frisch, et al., GAUSSIAN03, Revision A.1, Gaussian Inc., Pittsburgh, PA (2003).
20. H. B. Schlegel, Geometry Optimization on Potential Energy Surfaces, in: Modern Electronic Structure Theory, D. R. Yarkony (ed.), World Scientific, Singapore (1995), pp. 459-500.
21. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4, The Self-Consistent Field for Molecules and Solids, McGraw-Hill, New York (1974).
22. S. H. Vosko, L. Wilk, and M, Nusair, Can. J. Phys., 58, 1200 (1980).
23. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 623 (1994).
24. A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
25. J. P. Perdew, Phys. Rev. B, 33, 8822-8824 (1986).
26. J. P. Perdew and Y. Wang, Phys. Rev. B, ibid., 45, No. 13, 244 (1992).
27. W.-M. Hoe, A. J. Cohen, and N. C. Handy, Chem. Phys. Lett., 341, 319 (2001).
28. C. Adamo and V. Barone, Chem. Phys. Lett., ibid., 274, 242 (1997).
29. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys., 109, 6264 (1998).
30. C. Adamo and V. Barone, J. Chem. Phys., ibid., 108, 664.
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 78, 1396 (1997).
32. W. Koch and M. C. Holtahausen, A Chemist's Guide to Density Functional Theory, Wiley, New York (2000).
33. A. D. Becke, J. Chem. Phys., 98, 1372 (1993).
34. W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133 (1965).
35. J. M. L. Martin, C. W. Bauschlicher Jr., and A. Ricca, Comput. Phys. Commun., 133, 189 (2001).
36. G. Schreckenbach, P. J. Hay, and R. L. Martin, Inorg. Chem., 37, 4442 (1998).
37. G. Schreckenbach, P. J. Hay, and R. L. Martin, J. Comput. Chem., 20, 70 (1999).
38. M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc., 107, 1 (2001).
39. S. G. Wang and W. H. E. Schwarz, J. Am. Chem. Soc., 126, 1266-1276 (2004).
40. H. Erras-Hanauer, T. Clark, and R. van Eldik, Coord. Chem. Rev., 238/239, 233-253 (2003).
41. N. Diaz, D. Suarez, and K. M. Merz Jr., Chem. Phys. Lett., 326, 288 (2000).
42. P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 270 (1985).
43. T. H. Dunning Jr. and P. J. Hay, Modern Theoretical Chemistry, Vol. 3, H. F. Schaefer (ed.), Plenum, New York (1976), p. 1.
44. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem., 70, 612 (1992).
45. A. Bergner, M. Dolg, W. Kuchle, et al., Mol. Phys., 80, 1431 (1993).
46. L. A. LaJohn, P. A. Christiansen, R. B. Ross, et al., J. Chem. Phys., 87, 2812 (1987).
47. W. C. Ermler, R. B. Ross, and P. A. Christiansen, Adv. Quant. Chem., 19, 139-182 (1988).
48. G. Day, R. Glaser, N. Shimomura, et al., Chem. Eur. J., 6, No. 6, 1078-1086 (2000).
49. Y. Widjaja and C. B. Musgravea, J. Chem. Phys., 117, No. 5, 1931-1934 (2002).
50. V. A. Shagun, S. G. Shevchenko, and Yu. L. Frolov, J. Struct. Chem., 44, No. 5, 736-740 (2003).
51. C. Rabbe, V. Michalko, and J. P. Dognon, Theor. Chem. Acta, 104, 280-283 (2000).
52. T. R. Cundari, H. A. R. Leza, T. Grimes, Chem. Phys. Lett., 401, 58-61 (2005).
53. M. Pavlov, P. E. M. Siegbahn, and M. Sandstrom, J. Phys. Chem. A, 102, 219-228 (1998).
54. K. Kuchitsu, T. Morino, and M. Maeda, Bull. Chem. Soc. Jpn., 49, 701 (1976).
55. M. Barysz, J. Leszczynski, and A. Bilewicz, Phys. Chem. Chem. Phys., 6, 4553-4557 (2004).
56. http://www.chemcraftprog.com.
57. T. Ziegler, Pure Appl. Chem., 63, No. 6, 873-878 (1991).
58. B. S. Jursic, J. Mol. Struct. (Theochem), 528, 75-83 (2000).
59. H. Chermette, Coord. Chem. Rev., 178-180, 699-721 (1998).
60. M. R. Bray, R. J. Deeth, V. J. Pajet, and P. D. Sheen, Int. J. Quant. Chem., 61, 85 (1997).
61. A. C. Scheiner, K. Baker, and J. W. Andzelm, J. Comp. Chem., 18, 775 (1997).
62. A. D. Boese, J. M. L. Martin, and N. C. Handy, J. Chem. Phys., 119, No. 6, 305-314 (2003).
63. D. V. Fomichev, T. R. Furlani, and P. Coppens, Inorg. Chem., 37, No. 7, 1519-1526 (1998).
64. S. Okeya, K. Wakamatsu, T. Shibahara, et al., J. Comp. Chem. Jpn., 1, No. 3, 97-102 (2002).
65. I. Diaz-Acosta, J. Baker, J. F. Hinton, and P. Pulay, Spectrochim. Acta A, 59, 363-377 (2003).