The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion-solvent potentials

Chemical Physics

Volumn 300, Issue 1-3, 2004, Pages 165-176

  Spångberg, Daniel ^a   Hermansson, Kersti ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Ab initio; Acetonitrile; Lithium; Molecular dynamics; Sodium

Indexed keywords

ACETONITRILE; CATION; LITHIUM ION; NITROGEN; SODIUM ION;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CLUSTER ANALYSIS; DIFFUSION COEFFICIENT; LIQUID; MATHEMATICAL COMPUTING; MOLECULAR MECHANICS; MOLECULAR MODEL; SIMULATION; SOLVATION; STRUCTURE ANALYSIS; THERMODYNAMICS;

EID: 1842610981     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.01.011     Document Type: Article

References (73)

1. Sazonov V.P., Shaw D.G. J. Phys. Chem. Ref. Data. 31(4):2002;989. and references therein.
2. Radnai T., Jedlovszky P. J. Phys. Chem. 98:1994;5994.
3. Takamuku T., Tabata M., Yamaguchi A., Nishimoto J., Kumamoto M., Wakita H., Yamaguchi T. J. Phys. Chem. B. 102:1998;8880.
4. Reimers J.R., Hall L.E. J. Am. Chem. Soc. 121:1999;3730.
5. Marcus Y. Pure Appl. Chem. 55(6):1983;977.
6. Gritzner G., Hörzenberger F. J. Chem. Soc. Faraday Trans. 88(20):1992;3013.
7. Inerowicz H.D., Li W., Persson I. J. Chem. Soc. Faraday Trans. 90(15):1994;2223.
8. Chaudhry M., Dash K.C., Kamienska-Piotrowicz E., Kinjo Y., Persson I. J. Chem. Soc. Faraday Trans. 90(15):1994;2235.
9. Keil R.G., Johnson D.W., Fryling M.A., O'Brien J.F. Inorg. Chem. 28:1989;2764.
10. Cartailler T., Kunz W., Turq P., Bellisent-Funel M.-C. J. Phys.: Condens. Matter. 3:1991;9511.
11. Fawcett W.R., Liu G., Faguy P.W., Foss C.A. Jr., Motheo A.J. J. Chem. Soc. Faraday Trans. 89(5):1993;811.
12. Barthel J., Deser R. J. Sol. Chem. 23:1994;1133.
13. Solovieva L.A., Akopyan S.K., Vilaseca E. Spectrochim. Acta. A. 50(4):1994;683.
14. Sajeevkumar V.A., Singh S. J. Mol. Struct. 382:1996;101.
15. Megyes T., Radnai T., Wakisaka A. J. Mol. Liq. 103-104:2003;319.
16. Chandrasekhar J., Jorgensen W.L. J. Chem. Phys. 77(10):1982;5080.
17. Jorgensen W.L., Bigot B., Chandrasekhar J. J. Am. Chem. Soc. 104:1982;4584.
18. Impey R.W., Sprik M., Klein M.L. J. Am. Chem. Soc. 109:1987;5900.
19. Marx D., Heinzinger K., Pálinkás G., Bakó I. Z. Naturforsch. 46a:1991;887.
20. Sesé G., Guàrdia E., Padró J.A. J. Chem. Phys. 105(19):1996;8826.
21. Hawlicka E., Swiatla-Wojcik D.S. J. Phys. Chem. A. 106:2002;1336.
22. Troxler L., Wipff G. J. Am. Chem. Soc. 116:1994;1468.
23. Richardi J., Fries P.H., Krienke H. J. Chem. Phys. 108(10):1998;4085.
24. Cabaleiro-Lago E.M., Ríos M.A. Chem. Phys. Lett. 236:1998;235.
25. Guàrdia E., Pinzón R. J. Mol. Liq. 85:2000;33.
26. Grégoire G., Brenner V., Millié P. J. Phys. Chem. A. 104:2000;5204.
27. Cabaleiro-Lago E.M., Ríos M.A. Chem. Phys. 254:2000;11.
28. Pejov L. Int. J. Quant. Chem. 86:2002;356.
29. L. Pejov, Int. J. Quant. Chem., submitted for publication.
30. Fischer R., Richardi J., Fries P.H., Krienke H. J. Chem. Phys. 117(18):2002;8467.
31. Böhm H.J., McDonald I.R., Madden P.A. Mol. Phys. 49(2):1983;347.
32. Steiner P.A., Gordy W. J. Molec. Spectrosc. 21:1966;291.
33. Applequist J., Carl J.R., Fung K.K. J. Am. Chem. Soc. 94(9):1972;2952.
34. Caldwell J.W., Kollman P.A. J. Phys. Chem. 99:1995;6208.
35. D. Spångberg, K. Hermansson, J. Chem. Phys., in press.
36. Dick B.G., Overhauser A.W. Phys. Rev. 112(1):1958;90.
37. Sangster M.J.L., Dixon M. Adv. Phys. 25(3):1976;247.
38. Rick S.W., Stuart S.J. Potentials and algorithms for incorporating polarizability in computer simulations. Lipkowitz K.B., Boyd D.B. Reviews in Computational Chemistry. vol. 18:2002;89 Wiley-VCH, John Wiley and Sons, Inc. New York.
39. Mitchell P.J., Fincham D. J. Phys.: Condens. Matter. 5:1993;1031.
40. Allen M.P., Tildesley D.J. Computer Simulation of Liquids. 1987;Clarendon, Oxford.
41. Spångberg D., Hermansson K. J. Chem. Phys. 119:2003;7263.
42. Szalewicz K., Jeziorski B. J. Chem. Phys. 109(3):1998;1198.
43. Staley R.H., Beauchamp J.L. J. Am. Chem. Soc. 97(20):1975;5920.
44. Davidson W.R., Kebarle P. J. Am. Chem. Soc. 98(20):1976;6125.
45. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.J., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 14:1993;1347.
46. Dunning T.H. J. Chem. Phys. 55:1971;716.
47. McLean A.D., Chandler G.S. J. Chem. Phys. 72:1980;5639.
48. Dupuis M., Watts J.D., Villar H.O., Hurst G.J.B. Comput. Phys. Comm. 52:1989;415.
49. Hariharan P.C., Pople J.A. Theoret. Chimica Acta. 28:1973;213.
50. Stevens W.J., Basch H., Krauss M. J. Chem. Phys. 81:1984;6026.
51. Ditchfield R., Hehre W.J., Pople J.A. J. Chem. Phys. 54:1971;724.
52. Francl M.M., Petro W.J., Hehre W.J., Binkley J.S., Gordon M.S., DeFrees D.J., Pople J.A. J. Chem. Phys. 77:1982;3654.
53. Frisch M.J., Pople J.A., Binkley J.S. J. Chem. Phys. 80(7):1984;3265.
54. Hummer G., Pratt L.R., Garcia A.E. J. Phys. Chem. 100:1996;1206.
55. Swope W.C., Andersen H.C., Berens P.H., Wilson K.R. J. Chem. Phys. 76:1982;637.
56. Andersen H.C. J. Comput. Phys. 52:1983;24.
57. Barth E., Kuczera K., Leimkuhler B.J., Skeel R.D. J. Comput. Chem. 16:1995;1192.
58. Nosé S. Mol. Phys. 52:1984;255.
59. Hoover W.G. Phys.Rev. A. 31:1985;1695.
60. Jorgensen W.L., Briggs J.M. Mol. Phys. 63(4):1988;547.
61. Sum A.K., Sandler S.I., Bukowski R., Szalewicz K. J. Chem. Phys. 116(17):2002;7627.
62. Svishchev I.M., Kusalik P.G. J. Chem. Phys. 99(4):1993;3049.
63. Degrève L., Quintale C. Jr. J. Chem. Phys. 101(3):1994;2319.
64. Dünweg B., Kremer K. J. Chem. Phys. 99:1993;6983.
65. Howard P.B., Wadsö I. Acta Chem. Scand. 24:1970;145.
66. An X.W., Månsson M. J. Chem. Thermodyn. 15:1983;287.
67. D'Aprano A., Fuoss R.M. J. Phys. Chem. 73(2):1969;400.
68. Burgess J. Metal Ions in Solution. 1978;Chichester, Ellis Horwood.
69. Millero F.J. Chem. Rev. 71(2):1971;147.
70. Hawlicka E. Z. Naturforsch. 43a:1988;769.
71. Barthel J., Iberl L., Rossmaier J., Gores H.J., Kaukal B. J. Sol. Chem. 19:1990;321.
72. Cussler E.L. Diffusion - Mass Transfer in Fluid Systems. 1984;Cambridge University Press, Cambridge.
73. Hawlicka E. Z. Naturforsch. 42a:1987;1014.