We present a first-principles simulation study of vibrational spectral diffusion and hydrogen-bond dynamics in solution of a fluoride ion in deuterated water. The present calculations are based on ab initio molecular dynamics simulation for trajectory generation and wavelet analysis for calculations of frequency fluctuations. The O–D bonds of deuterated water in the anion hydration shell are found to have lower stretching frequency than the bulk water. The dynamical calculations of vibrational spectral diffusion for hydration shell water molecules reveal three time scales: a short-time relaxation (~100 fs) corresponding to the dynamics of intact ion-water hydrogen bonds, a slower relaxation (~7.5 ps) corresponding to the lifetimes of fluoride ion-water hydrogen bonds, and an even longer time scale (~26 ps) associated with the escape dynamics of water from the anion hydration shell. However, the slowest time scale is not observed when the vibrational spectral diffusion is calculated over O–D bonds of all water molecules, including those in the bulk.
Conference
International Conference on Solution Chemistry (ICSC-32), International Conference on Solution Chemistry, ICSC, Solution Chemistry, 32nd, La Grande Motte, France, 2011-08-28–2011-09-02
References
1 10.1103/PhysRevLett.96.138305, S. Woutersen, H. J. Bakker. Phys. Rev. Lett.96, 138305 (2006).Search in Google Scholar PubMed
2 10.1063/1.1510670, H.-K. Nienhuys, A. J. Lock, R. A. van Santen, H. J. Bakker. J. Chem. Phys.117, 8021 (2002).Search in Google Scholar
3 10.1126/science.1085762, M. Rini, B.-Z. Magnes, E. Pines, E. T. J. Nibbering. Science301, 349 (2003).Search in Google Scholar PubMed
4 10.1103/PhysRevLett.94.057405, H. S. Tan, I. R. Piletic, R. E. Riter, N. E. Levinger, M. D. Fayer. Phys. Rev. Lett.94, 057405 (2005).Search in Google Scholar PubMed
5 10.1126/science.1058190, M. F. Kropman, H. J. Bakker. Science291, 2118 (2001).Search in Google Scholar PubMed
6 10.1063/1.1412249, M. F. Kropman, H. J. Bakker. J. Chem. Phys.115, 8942 (2001).Search in Google Scholar
7 10.1073/pnas.0707824104, S. Park, M. D. Fayer. Proc. Natl. Acad. Sci. USA104, 16731 (2007).Search in Google Scholar PubMed PubMed Central
8 10.1146/annurev.physchem.54.011002.103801, W. H. Robertson, M. A. Johnson. Annu. Rev. Phys. Chem.54, 173 (2003).Search in Google Scholar PubMed
9 10.1021/jp0445324, C. D. Cappa, J. D. Smith, K. R. Wilson, B. M. Messer, M. K. Gilles, R. C. Cohen, R. J. Saykally. J. Phys. Chem. B109, 7046 (2005).Search in Google Scholar PubMed
10 10.1038/378364a0, R. Leberman, A. K. Soper. Nature378, 364 (1995).Search in Google Scholar PubMed
11 10.1063/1.472359, P. H. K. de Jong, G. W. Neilson, M.-C. Bellisent-Funel. J. Chem. Phys.105, 5155 (1996).Search in Google Scholar
12 10.1021/jp064846m, B. Nigro, S. Re, D. Laage, R. Rey, J. T. Hynes. J. Phys. Chem. A110, 11237 (2006).Search in Google Scholar
13 10.1063/1.3006032, B. S. Mallik, A. Semparithi, A. Chandra. J. Chem. Phys.129, 194512 (2008).Search in Google Scholar
14 10.1016/j.bpc.2006.04.009, A. K. Soper, K. Weckström. Biophys. Chem.124, 180 (2006).Search in Google Scholar
15 10.1016/j.jcis.2005.02.001, Z. S. Nickolov, J. D. Miller. J. Colloid Interface Sci.287, 572 (2005).Search in Google Scholar
16 10.1016/S0009-2614(03)00123-4, M. F. Kropman, H. J. Bakker. Chem. Phys. Lett.370, 741 (2003).Search in Google Scholar
17 10.1021/jp953050c, S. H. Lee, J. C. Rasaiah. J. Phys. Chem.100, 1420 (1996).Search in Google Scholar
18 10.1021/jp953114j, S. S. Xantheas, L. X. Dang. J. Phys. Chem.100, 3989 (1996).Search in Google Scholar
19 10.1021/jp980642x, S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell, S. H. Lee. J. Phys. Chem. B102, 4193 (1998).Search in Google Scholar
20 10.1021/jp049303w, A. Ohrn, G. Karlström. J. Phys. Chem. B108, 8452 (2004).Search in Google Scholar
21 10.1039/b209240a, A. Tongraar, B. M. Rode. Phys. Chem. Chem. Phys.5, 357 (2003).Search in Google Scholar
22 10.1063/1.1615764, R. Ayala, J. M. Martínez, R. R. Pappalardo, E. S. Marcos. J. Chem. Phys.119, 9538 (2003).Search in Google Scholar
23 10.1021/jp057544d, S. Chowdhuri, A. Chandra. J. Phys. Chem. B110, 9674 (2006).Search in Google Scholar PubMed
24 10.1021/cr00019a014, H. Ohtaki, T. Radnai. Chem. Rev.93, 1157 (1993).Search in Google Scholar
25 10.1021/j150643a008, R. W. Impey, P. A. Madden, I. R. McDonald. J. Phys. Chem.87, 5071 (1983).Search in Google Scholar
26 10.1063/1.1853352, J. M. Heuft, E. J. Meijer. J. Chem. Phys.122, 094501 (2005).Search in Google Scholar PubMed
27 10.1103/PhysRevLett.55.2471, R. Car, M. Parrinello. Phys. Rev. Lett.55, 2471 (1985).Search in Google Scholar PubMed
28 D. Marx, J. Hutter. “Ab initio molecular dynamics: Theory and implementation”, in Modern Methods and Algorithms of Quantum Chemistry, J. Grotendorst (Ed.), NIC, FZ Jülich (2000).Search in Google Scholar
29 M. Fuentes, P. Guttorp, P. D. Sampson. In Statistical Methods for Spatio-Temporal Systems, B. Finkenstädt, L. Held, V. Isham (Eds.), Chap. 3, Chapman & Hall/CRC, Boca Raton (2007).Search in Google Scholar
30 L. V. Vela-Arevalo, S. Wiggins. Int. J. Bifurcation. Chaos Appl. Sci. Eng.11, 1359 (2001).Search in Google Scholar
31 A. Semparithi, S. Keshavamurthy. Phys. Chem. Chem. Phys.5, 5051 (2003); see Sect. IV for a calculation of time-dependent frequencies using the wavelet method.10.1039/B308813HSearch in Google Scholar
32 J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman, M. Parrinello. CPMD program, MPI für Festkörperforschung and IBM Zurich Research Laboratory.Search in Google Scholar
33 D. R. Lide (Ed.). Handbook of Chemistry and Physics, Vol. 87, CRC, Boca Raton/Taylor & Francis, London (2006).Search in Google Scholar
34 10.1103/PhysRev.140.A1133, W. Kohn, L. J. Sham. Phys. Rev.140, A1133 (1965).Search in Google Scholar
35 10.1103/PhysRevB.43.1993, N. Troullier, J. L. Martins. Phys. Rev. B43, 1993 (1991).Search in Google Scholar
36a 10.1103/PhysRevA.38.3098, A. D. Becke. Phys. Rev. A38, 3098 (1988).Search in Google Scholar
36b 10.1103/PhysRevB.37.785, C. Lee, W. Yang, R. G. Parr. Phys. Rev. B37, 785 (1988).Search in Google Scholar
37 10.1063/1.465574, K. Laasonen, M. Sprik, M. Parrinello, R. Car. J. Chem. Phys.99, 9080 (1993).Search in Google Scholar
38 10.1063/1.471957, M. Sprik, J. Hutter, M. Parrinello. J. Chem. Phys.105, 1142 (1996).Search in Google Scholar
39a P. L. Silvestrelli, M. Parrinello. J. Chem. Phys.105, 1142 (1996).Search in Google Scholar
39b 10.1103/PhysRevLett.82.3308, P. L. Silvestrelli, M. Parrinello. Phys. Rev. Lett.82, 3308 (1999).Search in Google Scholar
39c 10.1063/1.479638, P. L. Silvestrelli, M. Parrinello. J. Chem. Phys.111, 3572 (1999).Search in Google Scholar
39d 10.1016/S0009-2614(97)00930-5, P. L. Silvestrelli, M. Bernasconi, M. Parrinello. Chem. Phys. Lett.277, 478 (1997).Search in Google Scholar
40a 10.1063/1.1517040, M. Krack, A. Gambirasio, M. Parrinello. J. Chem. Phys.117, 9409 (2002).Search in Google Scholar
40b 10.1103/PhysRevLett.91.215503, B. Chen, I. Ivanov, M. L. Klein, M. Parrinello. Phys. Rev. Lett.91, 215503 (2003).Search in Google Scholar PubMed
41 10.1063/1.1473659, S. Izvekov, G. A. Voth. J. Chem. Phys.116, 10372 (2002).Search in Google Scholar
42a 10.1103/PhysRevLett.85.3245, M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, M. Parrinello. Phys. Rev. Lett.85, 3245 (2000).Search in Google Scholar PubMed
42b 10.1063/1.1379767, M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, M. Parrinello. J. Chem. Phys.115, 2219 (2001).Search in Google Scholar
43 10.1021/jp074356+, M. Boero. J. Phys. Chem. A111, 12248 (2007).Search in Google Scholar PubMed
44a 10.1038/17579, D. Marx, M. E. Tuckerman, J. Hutter, M. Parrinello. Nature (London) 397, 601 (1999).Search in Google Scholar
44b 10.1038/nature00797, M. E. Tuckerman, D. Marx, M. Parrinello. Nature (London) 417, 925 (2002).Search in Google Scholar PubMed
45 10.1103/PhysRevLett.89.215901, B. Kirchner, J. Stubbs, D. Marx. Phys. Rev. Lett.89, 215901 (2002).Search in Google Scholar PubMed
46 10.1039/b603059a, J. M. Heuft, E. J. Meijer. Phys. Chem. Chem. Phys.8, 3116 (2006).Search in Google Scholar PubMed
47 10.1080/00268970410001711904, M. Cavallari, C. Cavazzoni, M. Ferrario. Mol. Phys.102, 959 (2004).Search in Google Scholar
48 10.1063/1.1627323, T. Ikeda, M. Hirata, T. Kimura. J. Chem. Phys.119, 12386 (2003).Search in Google Scholar
49 10.1021/ja036267q, K. Leung, S. B. Rempe. J. Am. Chem. Soc.126, 344 (2004).Search in Google Scholar PubMed
50a 10.1063/1.479418, L. M. Ramaniah, M. Barnasconi, M. Parrinello. J. Chem. Phys.111, 1587 (1999).Search in Google Scholar
50b 10.1063/1.1342815, A. P. Lyubartsev, K. Laasonen, A. Laaksonen. J. Chem. Phys.114, 3120 (2001).Search in Google Scholar
51 10.1021/jp049940m, M.-P. Gaigeot, M. Sprik. J. Phys. Chem. B108, 7458 (2004).Search in Google Scholar
52 10.1016/S0009-2614(99)00851-9, E. Tsuchida, Y. Kanada, M. Tsukda. Chem. Phys. Lett.311, 236 (1999).Search in Google Scholar
53 10.1063/1.1605093, M. Pagliai, G. Cardini, R. Righini, V. Schettino. J. Chem. Phys.119, 6655 (2003).Search in Google Scholar
54 10.1063/1.1496457, J. A. Morrone, M. E. Tuckerman. J. Chem. Phys.117, 4403 (2002).Search in Google Scholar
55 10.1063/1.479194, M. Diraison, G. J. Martyna, M. E. Tuckerman. J. Chem. Phys.111, 1096 (1999).Search in Google Scholar
56 10.1063/1.1599338, A. D. Boese, A. Chandra, J. M. L. Martin, D. Marx. J. Chem. Phys.119, 5965 (2003).Search in Google Scholar
57 10.1021/j100308a038, H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma. J. Phys. Chem.91, 6269 (1987).Search in Google Scholar
58 10.1016/0009-2614(92)87039-R, L. X. Dang. Chem. Phys. Lett.200, 21 (1992).Search in Google Scholar
59 R. Carmona, W. Hwang, B. Torresani. Practical Time-frequency Analysis: Gabor and Wavelet Transforms with an Implementation, Academic, New York (1998).Search in Google Scholar
60 10.1080/00268978300102931, D. Rapaport. Mol. Phys.50, 1151 (1983).Search in Google Scholar
61 10.1103/PhysRevLett.85.768, A. Chandra. Phys. Rev. Lett.85, 768 (2000).Search in Google Scholar
62 10.1103/PhysRevLett.89.115505, S. Balasubramanian, S. Pal, B. Bagchi. Phys. Rev. Lett.89, 115505 (2002).Search in Google Scholar
63 10.1063/1.1320826, A. Luzar. J. Chem. Phys.113, 10663 (2000).Search in Google Scholar
64a 10.1103/PhysRevLett.76.928, A. Luzar, D. Chandler. Phys. Rev. Lett.76, 928 (1996).Search in Google Scholar
64b 10.1038/379055a0, A. Luzar, D. Chandler. Nature (London) 379, 55 (1996).Search in Google Scholar
65a 10.1021/jp012749h, H. Xu, B. J. Berne. J. Phys. Chem. B105, 11929 (2001).Search in Google Scholar
65b 10.1021/jp013426o, H. Xu, H. A. Stern, B. J. Berne. J. Phys. Chem. B106, 2054 (2002).Search in Google Scholar
66 10.1021/jp801405a, B. S. Mallik, A. Semparithi, A. Chandra. J. Phys. Chem. A112, 5104 (2008).Search in Google Scholar
67a 10.1016/S0009-2614(03)00536-0, S. Chowdhuri, A. Chandra. Chem. Phys. Lett.373, 79 (2003).Search in Google Scholar
67b 10.1063/1.1387447, S. Chowdhuri, A. Chandra. J. Chem. Phys.115, 3732 (2001).Search in Google Scholar
68 10.1063/1.3530781, M. Jana, S. Bandyopadhyay. J. Chem. Phys.134, 025103 (2011).Search in Google Scholar PubMed
69a 10.1021/jp026419o, R. Rey, K. B. Moller, J. T. Hynes. J. Phys. Chem. A106, 11993 (2002).Search in Google Scholar
69b 10.1021/jp035935r, K. B. Moller, R. Rey, J. T. Hynes. J. Phys. Chem. A108, 1275 (2004).Search in Google Scholar
70 M. P. Allen, D. J. Tildesley. Computer Simulation of Liquids, Oxford, New York (1987).Search in Google Scholar
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