Theoretical study of hydration models of trivalent rare-earth ions using model core potentials

Journal of Molecular Structure: THEOCHEM

Volumn 949, Issue 1-3, 2010, Pages 28-35

  Fujiwara, Takayuki ^a   Mori, Hirotoshi ^b,c   Mochizuki, Yuji ^a,c   Tatewaki, Hiroshi ^d   Miyoshi, Eisaku ^c,e  

^a RIKKYO UNIVERSITY   (Japan)

^b OCHANOMIZU UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d NAGOYA CITY UNIVERSITY   (Japan)

^e KYUSHU UNIVERSITY   (Japan)

Author keywords

Gadolinium break phenomenon; Hydration models of trivalent rare earth ions; Model core potential; Molecular dynamic calculation; Radial distribution function

Indexed keywords

EID: 77950955681     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.02.032     Document Type: Article

References (37)

1. Spedding F.H., and Pikal M.J. J. Phys. Chem. 70 (1966) 2430
2. Spedding F.H., Pikal M.J., and Ayers B.O. J. Phys. Chem. 70 (1966) 2440
3. Spedding F.H., and Jones K.C. J. Phys. Chem. 70 (1966) 2450
4. Habenschuss H., and Spedding F.H. J. Chem. Phys. 70 (1979) 2797
5. Habenschuss H., and Spedding F.H. J. Chem. Phys. 70 (1979) 3758
6. Habenschuss H., and Spedding F.H. J. Chem. Phys. 73 (1980) 442
7. Díaz-Moreno S., Munoz-Páez A., and Chaboy J. J. Phys. Chem. A 104 (2000) 1278
8. Näslund J., Lindqvist-Reis P., Persson I., and Sandström M. Inorg. Chem. 39 (2000) 4006
9. Mochizuki Y., and Tatewaki H. Chem. Phys. 273 (2001) 135
10. Mochizuki Y., and Tatewaki H. J. Chem. Phys. 116 (2002) 8838
11. Clark A.E. J. Chem. Theory Comput. 4 (2008) 708
12. Duvail M., Spezia R., Cartailler T., and Vitorge P. Chem. Phys. Lett. 448 (2007) 41
13. Duvail M., Souaille M., Spezia R., Cartailler T., and Vitorge P. J. Chem. Phys. 127 (2007) 034503
14. Duvail M., Vitorge P., and Spezia R. J. Chem. Phys. 130 (2009) 104501
15. Ikeda T., Hirata M., and Kimura T. J. Chem. Phys. 122 (2005) 024510
16. Ikeda T., Hirata M., and Kimura T. J. Chem. Phys. 122 (2005) 244507
17. Yazyev O.V., and Helm L. J. Chem. Phys. 127 (2007) 084506
18. Miyoshi E., Sakai Y., Noro T., and Osanai Y. In: Hirao K., and Ishikawa Y. (Eds). Recent Advances in Relativistic Molecular Theory. Recent Advances in Computational Chemistry vol. 5 (2004), World Scientific, Singapore 37-64
19. Sakai Y., Miyoshi E., Klobukowski M., and Huzinaga S. J. Comput. Chem. 8 (1987) 226
20. Osanai Y., Sekiya M., Noro T., and Koga T. Mol. Phys. 101 (2003) 65
21. Osanai Y., Noro T., Miyoshi E., Sekiya M., and Koga T. J. Chem. Phys. 120 (2004) 6408
22. Sakai Y., Miyoshi E., and Tatewaki H. J. Mol. Struct. (THEOCHEM) 451 (1998) 143
23. Sekiya M., Noro T., Osanai Y., Miyoshi E., and Koga T. J. Comput. Chem. 27 (2006) 463
24. Miyoshi E., Mori H., Hirayama R., Osanai Y., Noro T., Honda H., and Klobukowski M. J. Chem. Phys. 122 (2005) 074104
25. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
26. Stewart J.J.P., Davis L.P., and Burggraf L.W. J. Comput. Chem. 8 (1987) 1117
27. Pedretti A., Villa L., and Vistoli G. J. Mol. Graph. 21 (2002) 47
28. Schmidt M.W., et al. J. Comput. Chem. 14 (1993) 1347
29. Reed A.E., and Weinhold F. J. Chem. Phys. 78 (1983) 4066
30. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
31. Ishikawa T., Mochizuki Y., Nakano T., Amari S., Mori H., Honda H., Fujita T., Tokiwa H., Tanaka S., Komeiji Y., Fukuzawa K., Tanaka K., and Miyoshi E. Chem. Phys. Lett. 427 (2006) 159
32. Szabo A., and Ostlund N.S. Modern Quantum Chemistry (1982), MacMillan, New York
33. Kitaura K., Sawai T., Asada T., Nakano T., and Uebayasi M. Chem. Phys. Lett. 312 (1999) 319
34. Kitaura K., Ikeo E., Asada T., Nakano T., and Uebayasi M. Chem. Phys. Lett. 313 (1999) 701
35. In: Fedorov D., and Kitaura K. (Eds). The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems (2009), CRC Press
36. Fedorov D.G., Olson R.M., Kitaura K., Gordon M.S., and Koseki S. J. Comput. Chem. 25 (2004) 872
37. Johansson G., and Wakita H. Inorg. Chem. 24 (1985) 3047