Molecular polarizabilities in aqueous proton transfer reactions

Journal of Chemical Physics

Volumn 131, Issue 23, 2009, Pages

  Buin, Andrei ^a   Iftimie, Radu ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS PROTONS; BOND ORDERS; CHEMICAL ENTITY; CONDENSED PHASE; DIPOLE POLARIZABILITIES; EQUIMOLAR MIXTURES; FIRST-PRINCIPLES; INDIVIDUAL ION; IONIZATION REACTIONS; LORENTZ; MOLECULAR POLARIZABILITIES; POLARIZABILITIES; PROTON TRANSFER REACTIONS; PURE WATER; REACTIVE FORCE FIELD;

ACIDS; FIBER OPTIC SENSORS; FLUORINE; HYDROFLUORIC ACID; MAGNETIC FIELD EFFECTS; OXYGEN; PROTON TRANSFER;

IONIZATION OF LIQUIDS;

EID: 73449108820     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3275963     Document Type: Article

References (88)

1. M. Born and E. Wolf, Principles of Optics, 7th ed. (Cambridge University Press, Cambridge, 2002).
2. J. Zabloudil, L. Szunyogh, R. Hammerling, and P. Weinberger, Electron Scattering in Solid Matter (Springer, New York, 2009).
3. B. J. Berne and R. Pecora, Dynamic Light Scattering: With Applications to Chemistry, Biology and Physics (Krieger, Malabar, FL, 1990).
4. J. G. Kirkwood, J. Chem. Phys. 0021-9606 5, 479 (1937). 10.1063/1.1750060
5. J. W. Ponder and D. A. Case, Advances in Protein Chemistry (Elsevier, New York, 2003), Vol. 66, p. 27.
6. G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A 1089-5639 108, 621 (2004). 10.1021/jp0301103
7. V. M. Anisimov, I. V. Vorobyov, G. Lamoureux, S. Noskov, B. Roux, and A. D. MacKerell, Biophys. J. 0006-3495 86, 415A (2004).
8. P. E. M. Lopes, G. Lamoureux, B. Roux, and A. D. MacKerell, J. Phys. Chem. B 1089-5647 111, 2873 (2007). 10.1021/jp0663614 (Pubitemid 46543275)
9. P. Jungwirth and D. J. Tobias, Chem. Rev. (Washington, D.C.) 0009-2665 106, 1259 (2006). 10.1021/cr0403741 (Pubitemid 43676510)
10. T. A. Halgren and W. Damm, Curr. Opin. Struct. Biol. 0959-440X 11, 236 (2001). 10.1016/S0959-440X(00)00196-2 (Pubitemid 32289428)
11. I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys. 0021-9606 105, 4742 (1996). 10.1063/1.472313
12. P. T. van Duijnen, A. H. de Vries, M. Swart, and F. Grozema, J. Chem. Phys. 0021-9606 117, 8442 (2002). 10.1063/1.1512278 (Pubitemid 35359162)
13. A. Morita, J. Comput. Chem. 0192-8651 23, 1466 (2002). 10.1002/jcc.10169 (Pubitemid 35359089)
14. G. Lamoureux, A. D. MacKerell, and B. Roux, J. Chem. Phys. 0021-9606 119, 5185 (2003). 10.1063/1.1598191
15. A. Krishtal, P. Senet, M. Yang, and C. Van Alsenoy, J. Chem. Phys. 0021-9606 125, 034312 (2006). 10.1063/1.2210937 (Pubitemid 44107141)
16. B. Schropp and P. Tavan, J. Phys. Chem. B 1089-5647 112, 6233 (2008). 10.1021/jp0757356
17. R. Car and M. Parrinello, Phys. Rev. Lett. 0031-9007 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
18. D. Marx and J. Hutter, Ab Initio Molecular Dynamics (Cambridge University Press, New York, 2009).
19. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B 0163-1829 48, 4442 (1993). 10.1103/PhysRevB.48.4442
20. D. Vanderbilt and R. Resta, in Conceptual Foundations of Materials: A Standard Model for Ground- and Excited-State Properties, edited by, S. G. Luouie, and, M. L. Cohen, (Elsevier, Oxford, 2006), p. 139.
21. R. Resta, Phys. Rev. Lett. 0031-9007 80, 1800 (1998). 10.1103/PhysRevLett.80.1800
22. S. C. L. Kamerlin, M. Haranczyk, and A. Warshel, J. Phys. Chem. B 1089-5647 113, 1253 (2009). 10.1021/jp8071712
23. G. A. Voth, Acc. Chem. Res. 0001-4842 39, 143 (2006). 10.1021/ar0402098
24. D. Marx, ChemPhysChem 1439-4235 7, 1848 (2006). 10.1002/cphc.200600128
25. S. Braun-Sand, M. Strajbl, and A. Warshel, Biophys. J. 0006-3495 87, 2221 (2004). 10.1529/biophysj.104.043257 (Pubitemid 41071325)
26. T. E. Decoursey, Physiol. Rev. 0031-9333 83, 475 (2003).
27. S. Cukierman, Biochim. Biophys. Acta 0006-3002 1757, 876 (2006). 10.1016/j.bbabio.2005.12.001 (Pubitemid 44462696)
28. C. A. Wraight, Biochim. Biophys. Acta 0006-3002 1757, 886 (2006). 10.1016/j.bbabio.2006.06.017 (Pubitemid 44462697)
29. J. M. J. Swanson, C. M. Maupin, H. N. Chen, M. K. Petersen, J. C. Xu, Y. J. Wu, and G. A. Voth, J. Phys. Chem. B 1089-5647 111, 4300 (2007). 10.1021/jp070104x (Pubitemid 46787622)
30. O. F. Mohammed, D. Pines, E. Pines, and E. T. J. Nibbering, Chem. Phys. 0301-0104 341, 240 (2007). 10.1016/j.chemphys.2007.06.040
31. B. J. Siwick and H. J. Bakker, J. Am. Chem. Soc. 0002-7863 129, 13412 (2007). 10.1021/ja069265p (Pubitemid 350071769)
32. O. F. Mohammed, D. Pines, J. Dreyer, E. Pines, and E. T. J. Nibbering, Science 0036-8075 310, 83 (2005). 10.1126/science.1117756 (Pubitemid 41434539)
33. O. F. Mohammed, D. Pines, E. T. J. Nibbering, and E. Pines, Angew. Chem., Int. Ed. 1433-7851 46, 1458 (2007). 10.1002/anie.200603383 (Pubitemid 46959996)
34. B. J. Siwick, M. J. Cox, and H. J. Bakker, J. Phys. Chem. B 1089-5647 112, 378 (2008). 10.1021/jp075663i (Pubitemid 351184611)
35. M. J. Cox and H. J. Bakker, J. Chem. Phys. 0021-9606 128, 174501 (2008). 10.1063/1.2889390 (Pubitemid 351644894)
36. M. J. Cox, R. L. A. Timmer, H. J. Bakker, S. Park, and N. Agmon, J. Phys. Chem. A 1089-5639 113, 6599 (2009). 10.1021/jp9004778
37. G. Brancato and M. E. Tuckerman, J. Chem. Phys. 0021-9606 122, 11 (2005).
38. H. Kim and E. Sim, J. Phys. Chem. B 1089-5647 110, 631 (2006). 10.1021/jp053893w (Pubitemid 43133586)
39. A. Warshel, M. Kato, and A. V. Pisliakov, J. Chem. Theory Comput. 1549-9618 3, 2034 (2007). 10.1021/ct700127w
40. S. Lammers, S. Lutz, and M. Meuwly, J. Comput. Chem. 0192-8651 29, 1048 (2008). 10.1002/jcc.20864
41. Y. J. Wu, H. N. Chen, F. Wang, F. Paesani, and G. A. Voth, J. Phys. Chem. B 1089-5647 112, 467 (2008). 10.1021/jp076658h (Pubitemid 351184621)
42. A. J. Stone, The Theory of Molecular Interactions (Clarendon, Oxford, 1996).
43. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B 1089-5647 106, 6361 (2002). 10.1021/jp020242g (Pubitemid 35281769)
44. A. Morita and S. Kato, J. Chem. Phys. 0021-9606 110, 11987 (1999). 10.1063/1.479167
45. R. J. Heaton, P. A. Madden, S. J. Clark, and S. Jahn, J. Chem. Phys. 0021-9606 125, 144104 (2006). 10.1063/1.2357151 (Pubitemid 44570770)
46. M. Salanne, R. Vuilleumier, P. A. Madden, C. Simon, P. Turq, and B. Guillot, J. Phys.: Condens. Matter 0953-8984 20, 494207 (2008). 10.1088/0953-8984/20/49/494207
47. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 0031-9007 82, 3308 (1999). 10.1103/PhysRevLett.82.3308
48. G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter, and M. Parrinello, Phys. Rev. B 0163-1829 61, 10040 (2000). 10.1103/PhysRevB.61.10040
49. R. Iftimie, V. Thomas, S. Plessis, P. Marchand, and P. Ayotte, J. Am. Chem. Soc. 0002-7863 130, 5901 (2008). 10.1021/ja077846o (Pubitemid 351620835)
50. P. Ayotte, M. Hebert, and P. Marchand, J. Chem. Phys. 0021-9606 123, 184501 (2005). 10.1063/1.2090259
51. V. Thomas and R. Iftimie, J. Phys. Chem. B 1089-5647 113, 4152 (2009). 10.1021/jp807378x
52. P. Ayotte, S. Plessis, and P. Marchand, Phys. Chem. Chem. Phys. 1463-9076 10, 4785 (2008). 10.1039/b806654j
53. L. Pauling, J. Am. Chem. Soc. 0002-7863 69, 542 (1947). 10.1021/ja01195a024
54. O. Markovitch, H. Chen, S. Izvekov, F. Paesani, G. A. Voth, and N. Agmon, J. Phys. Chem. B 1089-5647 112, 9456 (2008). 10.1021/jp804018y
55. N. Agmon, Chem. Phys. Lett. 0009-2614 45, 343 (1977). 10.1016/0009-2614(77)80285-6
56. I. D. Brown, Acta Crystallogr. B 48, 553 (1992). 10.1107/ S0108768192002453 0108-7681
57. T. Steiner and W. Saenger, Acta Crystallogr., Sect. B: Struct. Sci. 0108-7681 50, 348 (1994). 10.1107/S0108768193011966
58. N. Agmon, J. Mol. Liq. 0167-7322 73-74, 513 (1997). 10.1016/S0167- 7322(97)00092-5
59. H. Lapid, N. Agmon, M. K. Petersen, and G. A. Voth, J. Chem. Phys. 0021-9606 122, 014506 (2005). 10.1063/1.1814973 (Pubitemid 41047778)
60. M. Born and E. Wolf, Principles of Optics (Cambridge University Press, Cambridge, 2002), p. 92.
61. M. Born and E. Wolf, Principles of Optics (Cambridge University Press, Cambridge, 2002), p. 94.
62. B. S. Berland, D. R. Haynes, K. L. Foster, M. A. Tolbert, S. M. George, and O. B. Toon, J. Phys. Chem. 0022-3654 98, 4358 (1994). 10.1021/j100067a024
63. P. Umari and A. Pasquarello, Phys. Rev. B 0163-1829 68, 085114 (2003). 10.1103/PhysRevB.68.085114
64. A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys. 0021-9606 113, 7102 (2000). 10.1063/1.1312830 (Pubitemid 32021207)
65. I. Souza, J. Iniguez, and D. Vanderbilt, Phys. Rev. Lett. 0031-9007 89, 117602 (2002). 10.1103/PhysRevLett.89.117602
66. P. Umari and A. Pasquarello, Phys. Rev. Lett. 0031-9007 89, 157602 (2002). 10.1103/PhysRevLett.89.157602
67. R. W. Nunes and X. Gonze, Phys. Rev. B 0163-1829 63, 155107 (2001). 10.1103/PhysRevB.63.155107
68. D. Marx and J. Hutter, Ab Initio Molecular Dynamics (Cambridge University Press, New York, 2009), p. 327.
69. N. Marzari and D. Vanderbilt, Phys. Rev. B 0163-1829 56, 12847 (1997). 10.1103/PhysRevB.56.12847
70. A. Aguado and P. A. Madden, J. Chem. Phys. 0021-9606 119, 7471 (2003). 10.1063/1.1605941
71. D. J. Adams and I. R. McDonald, Mol. Phys. 0026-8976 32, 931 (1976). 10.1080/00268977600102351
72. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 0950-1207 373, 27 (1980). 10.1098/rspa.1980.0135
73. C. K. Lo, J. T. K. Wan, and K. W. Yu, J. Phys.: Condens. Matter 0953-8984 13, 1315 (2001). 10.1088/0953-8984/13/6/311 (Pubitemid 32251385)
74. T. Schlick, Molecular Modeling and Simulation: An Interdisciplinary Guide (Springer-Verlag, New York, 2002).
75. H. D. Herce, A. E. Garcia, and T. Darden, J. Chem. Phys. 0021-9606 126, 124106 (2007). 10.1063/1.2714527 (Pubitemid 46517119)
76. L. M. Fraser, W. M. C. Foulkes, G. Rajagopal, R. J. Needs, S. D. Kenny, and A. J. Williamson, Phys. Rev. B 0163-1829 53, 1814 (1996). 10.1103/PhysRevB.53.1814
77. L. N. Kantorovich and I. I. Tupitsyn, J. Phys.: Condens. Matter 0953-8984 11, 6159 (1999). 10.1088/0953-8984/11/32/307
78. M. W. Deem, J. M. Newsam, and S. K. Sinha, J. Phys. Chem. 0022-3654 94, 8356 (1990). 10.1021/j100384a066
79. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (VCH, New York, 2000).
80. A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
81. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
82. N. Troullier and J. L. Martins, Phys. Rev. B 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
83. M. E. Tuckerman, D. A. Yarne, S. O. Samuelson, A. L. Hughes, and G. J. Martyna, Comput. Phys. Commun. 0010-4655 128, 333 (2000). 10.1016/S0010-4655(00) 00077-1 (Pubitemid 30879018)
84. A. J. Perkins, J. Phys. Chem. 0022-3654 68, 654 (1964). 10.1021/j100785a504
85. A. H. Harvey, J. S. Gallagher, and J. M. H. L. Sengers, J. Phys. Chem. Ref. Data 0047-2689 27, 761 (1998).
86. K. Ando and J. T. Hynes, J. Phys. Chem. A 1089-5639 103, 10398 (1999). 10.1021/jp992481i
87. R. S. Mulliken, J. Phys. Chem. 0022-3654 56, 801 (1952). 10.1021/j150499a001
88. J. Juanos i Timoneda and J. T. Hynes, J. Phys. Chem. 0022-3654 95, 10431 (1991). 10.1021/j100178a034