Hydration of Li+ ion. An ab initio molecular dynamics simulation

Journal of Chemical Physics

Volumn 114, Issue 7, 2001, Pages 3120-3126

  Lyubartsev, A P ^a   Laasonen, K ^b   Laaksonen, A ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b UNIVERSITY OF OULU   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; FOURIER TRANSFORMS; FREE ENERGY; HYDRATION; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NEUTRON SCATTERING; POTENTIAL ENERGY;

BECKE-LEE-YANG-PARR (BLYP) FUNCTIONALS; DENSITY FUNCTIONAL THEORY (DFT); SOLVATION;

LITHIUM;

EID: 0035249799     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1342815     Document Type: Article

References (47)

1. G. E. Walrafen, J. Chem. Phys. 44, 1546 (1966).
2. K. H. Michaelian and M. Moskovits, Nature (London) 273, 135 (1978).
3. S. Engström, B. Jönsson, and B. Jönsson, J. Magn. Reson. 50, 1 (1982).
4. R. W. Impey, P. A. Madden, and I. R. McDonald, J. Phys. Chem. 87, 5071 (1983).
5. G. W. Nellson, R. D. Broadbent, I. Howell, and R. H. Tromp, J. Chem. Soc., Faraday Trans. 89, 2927 (1993).
6. H. Ohtaki and T. Radnai, Chem. Rev. 93, 1157 (1993).
7. Y. Marcus, Biophys. Chem. 51, 111 (1994).
8. S. H. Li and J. C. Rasaiah, J. Chem. Phys. 101, 6964 (1994).
9. J. Chandrasekhar, D. C. Spellmeyer, and W. L. Jorgensen, J. Am. Chem. Soc. 106, 903 (1984).
10. D. G. Bounds, Mol. Phys. 54, 1335 (1985).
11. M. Migliore, G. Corongiu, E. Clementi, and G. C. Lie, J. Chem. Phys. 88, 7766 (1988).
12. S. H. Li and J. C. Rasaiah, J. Phys. Chem. 100, 1420 (1996).
13. W. Rudolph, M. H. Brooker, and C. C. Pye, J. Phys. Chem. 99, 3793 (1995).
14. I. Howell and G. W. Neilson, J. Phys.: Condens. Matter 8, 4455 (1996).
15. H. Kistenmasher, H. Porkie, and E. Clementi, J. Chem. Phys. 59, 5842 (1973).
16. X. Periole, D. Allouche, J.-P. Daudey, and A. H. Sanejouand, J. Phys. Chem B 101, 5018 (1997).
17. B. M. Pettitt and P. J. Rossky, J. Chem. Phys. 84, 5836 (1986).
18. L. X. Dang, J. Chem. Phys. 96, 6970 (1992).
19. K. Heinzinger, Physica B & C 131, 196 (1985).
20. P A. Kollman, G. Wipff, and C. U. Singh, J. Am. Chem. Soc. 107, 2212 (1984).
21. S. S. Sung and P. C. Jordan, J. Chem. Phys. 85, 4045 (1986).
22. Y. Suwannachot, S. Hannongbua, and B. M. Rode, J. Chem. Phys. 102, 7602 (1995).
23. X. Periole, D. Allouche, A. Ramirez-Solis, I. Ortega-Blake, J. P. Daudey, and Y. H. Sanejand, J. Phys. Chem. B 102, 8579 (1998).
24. B. T. Gowda and S. W. Benson, J. Chem. Phys. 79, 1235 (1983).
25. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
26. K. E. Laasonen and M. L. Klein, J. Phys. Chem. A 101, 98 (1997).
27. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993).
28. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996)
29. L. M. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 111, 1587 (1999).
30. A. P. Lyubartsev and A. Laaksonen, Chem. Phys Lett. 325, 15 (2000).
31. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 47, 10142 (1993).
32. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
33. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982); M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
34. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982); M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
35. GAUSSIAN98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al. (Gaussian, Inc., Pittsburgh, PA, 1998).
36. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981).
37. I. M. Svishchev and P. G. Kusalik, J. Chem. Phys. 99, 3049 (1993).
38. D. A. Long, Raman Spectroscopy (McGraw-Hill, New York, 1977).
39. A. P. Lyubartsev and A. Laaksonen, J. Chem. Phys. 111, 11207 (1999).
40. A. P. Lyubartsev and A. Laaksonen, Comput. Phys. Commun. 121-122, 57 (1999).
41. A. P. Lyubartsev, O. K. Forrisdahl, and A. Laaksonen, J. Chem. Phys. 108, 227 (1998).
42. A. P. Lyubartsev, A. A. Martsinovskii, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. 96, 1776 (1992).
43. A. P. Lyubartsev, A. Laaksonen, and P. N. Vorontsov-Velyaminov, Mol. Simul. 18, 43 (1996).
44. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Phys. Chem. 100, 1206 (1996).
45. D. L. Bergman, A. P. Lyubartsev, and A. Laaksonen, Phys. Rev. E 60, 4482 (1999).
46. P. H. Hunenberger and J. A. McCammon, J. Chem. Phys. 110, 1856 (1999).
47. S. B. Rempe, L. R. Pratt, G. Hummer, J. D. Kress, R. L. Martin, and A. Redondo, J. Am. Chem. Soc. 122, 966 (2000).