A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature

Chemical Physics

Volumn 387, Issue 1-3, 2011, Pages 92-102

  Bankura, Arindam ^a,b   Chandra, Amalendu ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b TEMPLE UNIVERSITY   (United States)

Author keywords

Ab initio molecular dynamics; Excess proton; Proton transfer; Surface solvation; Vibrational spectrum; Water clusters

Indexed keywords

EID: 80052021833     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.07.008     Document Type: Article

References (87)

1. C.K. Lutrus, D.E. Hagen, and S.H. Salk S. Atm. Environ. A 24 1990 1397
2. R.G. Keesee J. Geophys. Res. 94 1989 14683
3. R. Kelterbaum, and E. Kochanski J. Phys. Chem. 99 1995 12493
4. C.E. Kolb, R.A. Cox, and J.P.D. Abbatt Atmos. Chem. Phys. 10 2010 10561
5. X. Yang, and A.W. Castleman Jr. J. Geophys. Res. 96 1991 22573
6. S.S. Lin Rev. Sci. Instrum. 44 1973 516
7. X. Yang, X. Zhang, and A.W. Castleman Jr. Int. J. Mass Spectrom. Ion Processes 109 1991 339
8. C.-C. Wu, C.-K. Lin, H.-C. Chang, J.-C. Jiang, J.-L. Kuo, and M.L. Klein J. Chem. Phys. 122 2005 074315
9. J.L. Kassner, and D.E. Hagen J. Chem. Phys. 64 1976 1860
10. U. Nagashima, H. Shinohara, N. Nishi, and H. Tanaka J. Chem. Phys. 84 1986 209
11. S. Wei, Z. Shi, and A.W. Castleman Jr. J. Chem. Phys. 94 1991 3268
12. L.I. Yeh, M. Okumura, J.D. Myers, J.M. Price, and Y.T. Lee J. Chem. Phys. 91 1989 7319
13. J.-C. Jiang, Y.-S. Wang, H.-C. Chang, S.H. Lin, Y.T. Lee, G. Niedner-Schatteburg, and H.-C. Chang J. Am. Chem. Soc. 122 2000 1398
14. C.-K. Lin, C.-C. Wu, Y.-S. Wang, Y.T. Lee, H.-C. Chang, J.-L. Kuo, and M.L. Klein Phys. Chem. Chem. Phys. 7 2005 938
15. J.M. Headrick, E.G. Diken, R.S. Walters, N.I. Hammer, R.A. Christie, J. Cui, E.M. Myshakin, M.A. Duncan, M.A. Johnson, and K.D. Jordan Science 308 2005 1765
16. J.-W. Shin, N.I. Hammer, E.G. Diken, M.A. Johnson, R.S. Walters, T.D. Jaeger, M.A. Duncan, R.A. Christie, and K.D. Jordan Science 304 2004 1137
17. M. Miyazaki, A. Fujii, T. Ebata, and N. Mikami Science 304 2004 1134
18. G.E. Douberly, A.M. Ricks, and M.A. Duncan J. Phys. Chem. A 113 2009 8449
19. K. Mizuse, A. Fujii, and N. Mikami J. Chem. Phys. 126 2007 231101
20. R.E. Kozack, and P.C. Jordon J. Chem. Phys. 99 1993 2978
21. M.P. Hodges, and D.J. Wales Chem. Phys. Lett. 324 2000 279
22. T. James, and D.J. Wales J. Chem. Phys. 122 2005 134306
23. J.-L. Kuo, and M.L. Klein J. Chem. Phys. 122 2005 024516
24. M. Svanberg, and J.B.C. Pettersson J. Phys. Chem. A 102 1998 1865
25. S.J. Singer, and S. McDonald J. Chem. Phys. 112 2000 710
26. R.A. Christie, and K.D. Jordan J. Phys. Chem. B 106 2002 8376
27. C.V. Ciobanu, L. Ojamae, and I. Shavitt S. J. Singer J. Chem. Phys. 113 2000 5321
28. S.V. Shevkunov, and A. Vegiri J. Chem. Phys. 111 1999 9303
29. I. Kusaka, and D.W. Oxtoby J. Chem. Phys. 113 2000 10100
30. L. Ojame, I. Shavitt, and S.J. Singer J. Chem. Phys. 109 1998 5547
31. M. Gavagno, D. Laria, and J. Rodriguez J. Mol. Liq. 136 2007 317
32. H. Yu, and Q. Cui J. Chem. Phys. 127 2007 234504
33. C. Kobayashi, K. Iwahashi, S. Saito, and I. Ohmine J. Chem. Phys. 105 1996 6358
34. S.S. Iyengar, M.K. Petersen, T.J.F. Day, C.J. Burnham, V.E. Teige, and G.A. Voth J. Chem. Phys. 123 2005 084309
35. S.S. Iyengara, T.J.F. Day, and G.A. Voth Int. J. Mass. Spectrom. 241 2005 197
36. D.Q. Wei, and D.R. Salahub J. Chem. Phys 101 1994 7633
37. D.Q. Wei, and D.R. Salahub J. Chem. Phys. 106 1997 6086
38. H.-P. Cheng, and J.L. Krause J. Chem. Phys. 107 1997 8461
39. P.L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello Chem. Phys. Lett. 321 2000 225
40. H.-P. Cheng J. Phys. Chem. A 102 1998 6201
41. H.-P. Cheng, R.N. Barnett, and U. Landman Chem. Phys. Lett. 237 1995 161
42. A.L. SoboleWski, and W. Domcke J. Phys. Chem. A 106 2002 4158
43. A. Khan Chem. Phys. Lett. 217 1994 443
44. A. Khan Chem. Phys. Lett. 319 2000 440
45. K. Laasonen, and M.L. Klein J. Phys. Chem. 98 1994 10079
46. S.S. Iyengar, T.J.F. Day, and G.A. Voth Int. J. Mass. Spectrom. 241 2005 197
47. A. Bankura, and A. Chandra Pramana - J. Phys. 65 2005 763
48. A. Bankura, and A. Chandra Proc. Ind. Nat. Sci. Acad. 71A 2007 399
49. I. Shin, M. Park, S.K. Min, E.C. Lee, S.B. Suh, and K.S. Kim J. Chem. Phys. 125 2006 234305
50. S. Karthikeyan, M. Park, I. Shin, and K.S. Kim J. Phys. Chem. A 112 2008 10120
51. S. Karthikeyan, and K.S. Kim Mol. Phys. 107 2009 1169
52. N.J. Singh, M. Park, S.K. Min, S.B. Suh, and K.S. Kim Angew. Chem. Int. Ed. 45 2006 3795
53. T. Schindler, C. Berg, G. Niedner-Schatteburg, and V.E. Bondybey Chem. Phys. Lett. 229 1994 57
54. J. Schreiner, C. Voigt, A. Kohlmann, F. Arnold, K. Mauersberger, and N. Larsen Science 283 1999 968
55. D. Marx, M.E. Tuckerman, J. Hutter, and M. Parrinello Nature (London) 397 1999 601
56. D. Marx Chem. Phys. Chem. 7 2006 1848
57. D. Marx Chem. Phys. Chem. 8 2007 209
58. M.E. Tuckerman, A. Chandra, and D. Marx Acc. Chem. Res. 39 2006 151
59. D. Marx, A. Chandra, and M. Tuckerman Chem. Rev. 120 2010 2174
60. A. Chandra, M. Tuckerman, and D. Marx Phys. Rev. Lett. 99 2007 145901
61. T.C. Berkelbach, H.-S. Lee, and M.E. Tuckerman Phys. Rev. Lett. 103 2009 238302
62. A.D. Becke Phys. Rev. A 38 1988 3098
63. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
64. A.D. Becke J. Chem. Phys. 98 1993 5648
65. M.J. Frisch, G.W. Trucks, and H.B. Schlegel GAUSSIAN 03 2003 Gaussian Inc. Pittsburgh, PA
66. F.B. Van. Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Leuthe Chem. Rev. 94 1994 1873
67. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
68. D. Marx, and J. Hutter Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods 2009 Cambridge University Press Cambridge
69. CPMD Program, J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, St. Goedecker, D. Marx, M. Tuckerman, M. Parrinello, MPI für Festkörperforschung and IBM Zurich Research Laboratory.
70. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
71. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
72. K. Laasonen, M. Sprik, M. Parrinello, and R. Car J. Chem. Phys. 99 1993 9080
73. M. Sprik, J. Hutter, and M. Parrinello J. Chem. Phys. 105 1995 1142
74. P.L. Silvestrelli, and M. Parrinello Phys. Rev. Lett. 82 1999 3308
75. P.L. Silvestrelli, and M. Parrinello J. Chem. Phys. 111 1999 3572
76. B.S. Mallik, A. Semparithi, and A. Chandra J. Phys. Chem. A 112 2008 5104
77. B.S. Mallik, A. Semparithi, and A. Chandra J. Chem. Phys. 129 2008 194512
78. E. Tsuchida, Y. Kanada, and M. Tsukada Chem. Phys. Lett. 311 1999 236
79. M. Diraison, G.J. Martyna, and M.E. Tuckerman J. Chem. Phys. 111 1999 1096
80. Y. Liu, and M.E. Tuckerman J. Phys. Chem. B 105 2001 6598
81. D. Boese, A. Chandra, J.M. Martin, and D. Marx J. Chem. Phys. 119 2003 5965
82. A. Luzar, and D. Chandler Phys. Rev. Lett. 76 1996 928
83. A. Luzar, and D. Chandler Nature (London) 379 1996 55
84. A. Chandra J. Phys. Chem. B 107 2003 3899
85. S. Chowdhuri, and A. Chandra J. Phys. Chem. B 110 2006 9674
86. H. Xu, and B.J. Berne J. Phys. Chem. B 105 2001 11929
87. H. Xu, H.A. Stern, and B.J. Berne J. Phys. Chem. B 106 2002 2054