Structure and dynamics of solvated Ba(II) in dilute aqueous solution - An ab initio QM/MM MD approach

Chemical Physics

Volumn 312, Issue 1-3, 2005, Pages 81-88

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

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM ION; LIGAND;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CORRELATION FUNCTION; HYDRATION; MOLECULAR DYNAMICS; QUANTUM MECHANICS; SIMULATION; SOLVATION; VELOCITY; VIBRATION; ZETA POTENTIAL;

EID: 15744396076     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.11.023     Document Type: Article

References (39)

1. C.F. Schwenk, T.S. Hofer, and B.M. Rode J. Phys. Chem. A 108 2004 1509
2. C. Kritayakornupong, K. Plankensteiner, and B.M. Rode Chem. Phys. Lett. 371 2003 438
3. J.N. Albright J. Chem. Phys. 56 1972 3783
4. P. D'Angelo, N.V. Pavel, and D. Roccatano Phys. Rev. B 54 1996 12129
5. T.J. Swift, and W.G. Sayre J. Chem. Phys. 44 1966 3567
6. H. Ohtaki, and T. Radnai Chem. Rev. 93 3 1993 1157
7. A. Tongraar, and B.M. Rode Chem. Phys. Lett. 346 2001 485
8. C.F. Schwenk, H.H. Loeffler, and B.M. Rode J. Chem. Phys 115 23 2001 10808
9. H.H. Loeffler, and B.M. Rode J. Chem. Phys. 117 1 2002 110
10. A. Tongraar, K.R. Liedl, and B.M. Rode Chem. Phys. Lett. 286 1998 56
11. A. Tongraar, K.R. Liedl, and B.M. Rode J. Phys. Chem. A 102 50 1998 10340
12. T.S. Hofer, H.T. Tran, C.F. Schwenk, and B.M. Rode J. Comp. Chem. 25 2004 211
13. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284
14. T.H. Dunning Jr. J. Chem. Phys. 53 7 1970 2823
15. C.F. Schwenk, H.H. Löffler, and B.M. Rode J. Chem. Phys. 115 2001 10808
16. C.F. Schwenk, and B.M. Rode J. Chem. Phys. 119 2003 9523
17. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel Chem. Phys. Lett. 168 3 1989 165
18. S. Brode, H. Horn, M. Ehrig, D. Moldrup, J.E. Rice, and R. Ahlrichs J. Comp. Chem. 14 10 1993 1142
19. R. Ahlrichs, and M. von Arnim E. Clementi G. Corongiu Methods and Techniques in Computational Chemistry: METECC-95 1995 STEP Cagliari 509 (Chapter 13)
20. M. von Arnim, and R. Ahlrichs J. Comp. Chem. 19 15 1998 1746
21. F.H. Stillinger, and A. Rahman J. Chem. Phys. 68 2 1978 666
22. P. Bopp, G. Janscó, and K. Heinzinger Chem. Phys. Lett. 98 2 1983 129
23. J. Gao K.B. Lipkowitz D.B. Boyd Reviews in Computational Chemistry vol. 7 1996 VCH Publishers New York 119 (Chapter 3)
24. J. Gao Acc. Chem. Res. 29 6 1996 298 305
25. D. Bakowies, and W. Thiel J. Phys. Chem. 100 25 1996 10580
26. Y. Inada, H.H. Loeffler, and B.M. Rode Chem. Phys. Lett. 358 2002 449
27. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R. Haak J. Phys. Chem. 81 1984 3684
28. D.J. Adams, E.M. Adams, and G.J. Hills Mol. Phys. 38 2 1979 387
29. P. Bopp Chem. Phys. 106 205-212 1986
30. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
31. D.J. DeFrees, and A.D. McLean J. Chem. Phys. 82 1 1985 333
32. R.W. Impey, P.A. Madden, and I.R. McDonald J. Phys. Chem. 87 25 1983 5071
33. A.J. Lock, S. Woutersen, and H.J. Bakker Femtochemistry and Femtobiology 2001 World Scientific Singapore
34. C.F. Schwenk, M.J. Loferer, and B.M. Rode Chem. Phys. Lett. 382 2003 460
35. C.F. Schwenk, and B.M. Rode Chem. Phys. Chem. 4 2003 931
36. R. Armunanto, C.F. Schwenk, A.H. Setiaji, and B.M. Rode Chem. Phys. 295 2003 63
37. R. Armunanto, C.F. Schwenk, H.T. Tran, and B.M. Rode J. Am. Chem. Soc. 126 2004 2582
38. R. Armunanto, C.F. Schwenk, and B.M. Rode J. Phys. Chem. A 107 2003 3132
39. M.P. Alien, and D.J. Tildesley Computer Simulation of Liquids 1990 Oxford Science Publications