Solvation properties and behaviour of lutetium(III) in aqueous solution-A quantum mechanical charge field (QMCF) study

Journal of Chemical Physics

Volumn 139, Issue 11, 2013, Pages

  Hitzenberger, Manuel ^a   Hofer, Thomas S ^a   Weiss, Alexander K H ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; EXTENDED X-RAY ABSORPTION FINE STRUCTURES; FREQUENCY CALCULATIONS; HARTREE-FOCK LEVELS; MOLECULAR MECHANICS SIMULATION; QUANTUM MECHANICAL; SOLVATION PROPERTIES; X-RAY DIFFRACTION DATA;

CALCULATIONS; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; LUTETIUM; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; X RAY DIFFRACTION;

SOLVATION;

EID: 84903362088     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4820879     Document Type: Article

References (57)

1. S. Taylor and S. McClennan, The Continental Crust: Its Composition and Evolution (Blackwell Scientific Publications, Oxford, UK, 1985).
2. J. Emsley, Nature's Building Blocks: An A-Z Guide to the Elements (Oxford University Press, 2001).
3. Y. Wei and R. Brainard, Advanced Processes for 193-NM Immersion Lithography (SPIE Press, 2009).
4. P. Enghag, Encyclopedia of the Elements: Technical Data - History - Processing - Applications (Wiley, 2008).
5. F. Daghighian, P. Shenderov, K. S. Pentlow, M. C. Graham, B. Eshagian, C. L. Melcher, and J. S. Schweitzer, IEEE T. Nucl. Sci. 40, 1045 (1993).
6. Y. Güzel, M. Rainer, M. Mirza, and G. Bonn, Anal. Bioanal. Chem. 403, 1323 (2012).
7. M. Mirza, M. Rainer, Y. Güzel, and G. Bonn, Anal. Bioanal. Chem. 404, 853 (2012).
8. A. Mcnair, Philos. Mag. 6, 851 (1961).
9. M. Gargaud, M. Hervé, and P. Claeys, Lectures in Astrobiology (Springer, 2007).
10. I. Persson, P. D'Angelo, S. D. Panifilis, M. Sandström, and L. Eriksson, Chem.-Eur. J. 14, 3056 (2008).
11. A. Abbasi, P. Lindqvist-Reis, L. Eriksson, D. Sandstrm, S. Lidin, and M. Sandström, Chem.-Eur. J. 11, 4065 (2005).
12. R. Gerkin and W. Reppart, Acta Crystallogr. C40, 781 (1984).
13. A. Chatterjee, E. Maslen, and K. Watson, Acta Crystallogr. B44, 381 (1988).
14. T. Yamaguchi, M. Nomura, H. Wakita, and H. Ohtaki, J. Chem. Phys. 89, 5153 (1988).
15. C.Cossy, A. C. Barnes, and J. E. Enderby, J. Chem. Phys. 90, 3254 (1989).
16. C. Cossy, L. Helm, D. H. Powell, and A. E. Merbach, New J. Chem. 19, 27 (1995).
17. T. Timofte, A. Babai, G. Meyer, and A. V. Murdring, Acta Crystallogr., Sect. E: Struct. Rep. Online 61, i87 (2005).
18. P. C. Junk, L. I. Semenova, B.W. Skelton, and A. H. White, Aust. J. Chem. 52, 531 (1999).
19. F. H. Spedding, M. J. Pikal, and B. O. Ayers, J. Phys. Chem. 70, 2440 (1966).
20. F. H. Spedding and K. Jones, J. Phys. Chem. 70, 2450 (1966).
21. F. Spedding and M. Pikal, J. Phys. Chem. 70, 2430 (1966).
22. S. I. Ishiguro, R. Kato, R. Takahashi, and S. Nakasone, Rare Earth Mod. Sci. Technol. 27, 61 (1995).
23. M. E. Tuckerman, StatisticalMechanics: Theory and Molecular Simulation (Oxford University Press, New York, 2010).
24. F. Schwabl, Statistical Mechanics, 2nd ed. (Springer, Berlin, 2010).
25. T. S. Hofer, B. M. Rode, A. B. Pribil, and B. R. Randolf, Adv. Inorg. Chem. 62, 143 (2010).
26. B. Rode, T. Hofer, B. Randolf, C. Schwenk, D. Xenides, and V. Vchirawongkwin, Theor. Chem. Acc. 115, 77 (2006).
27. T. Hofer and B. M. Rode, Pure Appl. Chem. 78, 525 (2006).
28. A. K. H. Weiss and T. S. Hofer, RSC Adv. 3, 1606-1635 (2013).
29. T. Hofer, A. Weiss, B. Randolf, and B. Rode, Chem. Phys. Lett. 512, 139 (2011).
30. O. Lutz, T. Hofer, B. Randolf, and B. Rode, Chem. Phys. Lett. 539-540, 50 (2012).
31. O. Lutz, T. Hofer, B. Randolf, and B. Rode, Chem. Phys. Lett. 536, 50 (2012).
32. T. S. Hofer, H. Scharnagl, B. R. Randolf, and B. M. Rode, Chem. Phys. 327, 31 (2006).
33. T. S. Hofer, B. Randolf, and B.M. Rode, Phys. Chem. Chem. Phys. 7, 1382 (2005).
34. T. S. Hofer, B. Randolf, and B. M. Rode, J. Phys. Chem. B 112, 11726 (2008).
35. R. Frick, A. B. Pribil, T. S. Hofer, B. R. Randolf, A. Bhattacharjee, and B. R. Rode, Inorg. Chem. 48, 3993 (2009).
36. C. B. Messner, T. S. Hofer, B. Randolf, and B. M. Rode, Phys. Chem. Chem. Phys. 13, 224 (2011).
37. O. Lutz, T. Hofer, B. Randolf, A. Weiss, and B. Rode, Inorg. Chem. 51, 6746 (2012).
38. D. Bakowies and W. Thiel, J. Phys. Chem. 100, 10580 (1996).
39. P. Bash, J. Field, and M. Karplus, J. Am. Chem. Soc. 109, 8092 (1987).
40. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science Publications, Oxford, 1990).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
42. X. Cao and M. Dolg, J. Chem. Phys. 115, 7348 (2001).
43. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
44. H. Berendsen, J. Postma, and W. van Gunsteren, J. Phys. Chem. 81, 3684 (1984).
45. D. Adams, E. Adams, and G. Hills, Mol. Phys. 38, 387 (1979).
46. R. Mulliken, J. Chem. Phys. 36, 3428 (1962).
47. P. Bopp, G. Jancs, and K. Heinzinger, Chem. Phys. Lett. 98, 129 (1983).
48. F. Stillinger and A. Rahman, J. Chem. Phys. 68, 666 (1978).
49. G. Jancs, P. Bopp and K. Heinzinger, Chem. Phys. 85, 377 (1984).
50. TURBOMOLE V6.2 2010, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; see http://www.turbomole.com.
51. D. Feller, J. Comput. Chem. 17, 1571 (1996).
52. A. Bhattacharjee, T. Hofer, and B. Rode, Phys. Chem. Chem. Phys. 10, 6653 (2008).
53. T. Moin, T. Hofer, A. Pribil, and B. Rode, Inorg. Chem. 49, 5101 (2010).
54. F. M. Floris and A. Tani, J. Chem. Phys. 115, 4750 (2001).
55. Th. Kowall, F. Foglia, L. Helm, and A. E. Merbach, J. Phys. Chem. 99, 13078 (1995).
56. D. Xenides, B. Randolf, and B. Rode, J. Chem. Phys. 122, 174506 (2005).
57. H. Kanno and J. Hiraishi, Chem. Phys. Lett. 151, 315 (1988).