Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution - Extended ab initio QM/MM MD simulations

Physical Chemistry Chemical Physics

Volumn 7, Issue 7, 2005, Pages 1382-1387

  Hofer, Thomas S ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM;

AQUEOUS SOLUTION; CONFERENCE PAPER; DILUTION; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; POLARIZATION; QUANTUM MECHANICS; SIMULATION; SOLVATION; STRUCTURE ANALYSIS;

ALUMINUM; COMPUTER SIMULATION; MODELS, CHEMICAL; QUANTUM THEORY; SOLUTIONS; SOLVENTS; WATER;

EID: 17144398402     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b417491g     Document Type: Conference Paper

References (29)

1. J. J. R. F. da Silva, R. J. P. Williams, The Biological Chemistry of Life, Clarendon Press, Oxford, 1991.
2. A. Tongraar, K. R. Liedl and B. M. Rode, J. Phys. Chem. A, 1998, 102(50), 10340-10347.
3. C. F. Schwenk, T. S. Hofer and B. M. Rode, J. Phys. Chem. A, 2004, 108, 1509.
4. R. Armunanto, C. F. Schwenk and B. M. Rode, J. Phys. Chem. A, 2003, 107, 3132.
5. R. Armunanto, C. F. Schwenk, H. T. Tran and B. M. Rode, J. Am. Chem. Soc., 2004, 126, 2582.
6. C. Kritayakornupong, K. Plankensteiner and B. M. Rode, Chem. Phys. Lett., 2003, 371, 438.
7. T. S. Hofer and B. M. Rode, Chem. Phys., 2005, accepted.
8. J. M. Martinez, R. R. Pappalardo and E. S. Marcos, J. Am. Chem. Soc., 1999, 121, 3175.
9. A. Lauenstein, K. Hermansson, J. Lindgren, M. Probst and P. A. Bopp, Int. J. Quantum Chem., 2000, 110, 892.
10. B. M. Rode, C. F. Schwenk and A. Tongraar, J. Mol. Liq., 2003, 110, 105.
11. T. H. Dunning Jr., J. Chem. Phys., 1970, 53(7), 2823-2833.
12. T. H. Dunning, Jr and P. J. Hay, in Modern Theoretical Chemistry Methods of Electronic Structure Theory, ed. H. F. Schaefer, III, vol. 3, Plenum Press, New York, 1977.
13. C. F. Schwenk, H. H. Löffler and B. M. Rode, J. Chem. Phys., 2001, 115, 10808.
14. C. F. Schwenk and B. M. Rode, J. Chem. Phys., 2003, 119, 9523.
15. T. S. Hofer and B. M. Rode, J. Chem. Phys., 2004, 121, 6406.
16. R. Ahlrichs, M. Bär, M. Häser, H. Horn and C. Kölmel, Chem. Phys. Lett., 1989, 162(3), 165-169.
17. S. Brode, H. Horn, M. Ehrig, D. Moldrup, J. E. Rice and R. Ahlrichs, J. Comput. Chem., 1993, 14(10), 1142-1148.
18. R. Ahlrichs and M. von Arnim, in Methods and Techniques in Computational Chemistry METECC-95, ed. E. Clementi and G. Corongiu, STEF, Cagliari, 1995, ch. 13, pp. 509-554.
19. M. von Arnim and R. Ahlrichs, J. Comput. Chem., 1998, 19(15), 1746-1757.
20. F. H. Stillinger and A. Rahman, J. Chem. Phys., 1978, 68(2), 666-670.
21. P. Bopp, G. Janscó and K. Heinzinger, Chem. Phys. Lett., 1983, 98(2), 129-133.
22. J. Gao, in Reviews in Computational Chemistry, ed. K. B. Lipkowitz and D. B. Boyd, vol. 7, VCH Publishers, New York, 1996, ch. 3 pp. 119-185.
23. J. Gao, Acc. Chem. Res., 1996, 29(6), 298-305.
24. D. Bakowies and W. Thiel, J. Phys. Chem., 1996, 100(25), 10580-10594.
25. H. H. Loeffler and B. M. Rode, J. Chem. Phys., 2002, 117(1), 110-117.
26. Y. Inada, H. H. Loeffler and B. M. Rode, Chem. Phys. Lett., 2002, 358, 449-458.
27. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola and J. R. Haak, J. Phys. Chem., 1984, 81, 3684-3690.
28. D. J. Adams, E. M. Adams and G. J. Hills, Mol. Phys., 1979, 38(2), 387-400.
29. H. Ohtaki and T. Radnai, Chem. Rev., 1993, 93(3), 1157-1204.