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1.
1.F. N. Keutsch, J. D. Cruzan, and R. J. Saykally, Chem. Rev. 103, 2533 (2003).
http://dx.doi.org/10.1021/cr980125a
2.
2.A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996).
http://dx.doi.org/10.1103/PhysRevLett.76.928
3.
3.N. Pugliano and R. J. Saykally, Science 257, 1937 (1992).
http://dx.doi.org/10.1126/science.1411509
4.
4.M. Schutz, T. Burgi, S. Leutwyler, and H. B. Burgi, J. Chem. Phys. 99, 5228 (1993).
http://dx.doi.org/10.1063/1.465991
5.
5.D. J. Wales, J. Am. Chem. Soc. 115, 11180 (1993).
http://dx.doi.org/10.1021/ja00077a016
6.
6.D. J. Wales, J. Am. Chem. Soc. 115, 11191 (1993).
http://dx.doi.org/10.1021/ja00077a017
7.
7.K. Liu et al., J. Am. Chem. Soc. 116, 3507 (1994).
http://dx.doi.org/10.1021/ja00087a042
8.
8.S. Suzuki and G. A. Blake, Chem. Phys. Lett. 229, 499 (1994).
http://dx.doi.org/10.1016/0009-2614(94)01056-0
9.
9.K. Liu et al., Faraday Discuss. 97, 35 (1994).
http://dx.doi.org/10.1039/fd9949700035
10.
10.J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, Chem. Phys. Lett. 237, 560 (1995).
http://dx.doi.org/10.1016/0009-2614(95)00343-3
11.
11.T. Burgi, S. Graf, S. Leutwyler, and W. Klopper, J. Chem. Phys. 103, 1077 (1995).
http://dx.doi.org/10.1063/1.469818
12.
12.J. K. Gregory and D. C. Clary, J. Chem. Phys. 102, 7817 (1995).
http://dx.doi.org/10.1063/1.468982
13.
13.K. Liu, M. G. Brown, M. R. Viant, J. D. Cruzan, and R. Saykally, Mol. Phys. 89, 1373 (1996).
http://dx.doi.org/10.1080/00268979609482547
14.
14.A. van der Avoird, E. H. T. Olthof, and P. E. S. Wormer, J. Chem. Phys. 105, 8034 (1996).
http://dx.doi.org/10.1063/1.472660
15.
15.T. R. Walsh and D. J. Wales, J. Chem. Soc., Faraday Trans. 92, 2505 (1996).
http://dx.doi.org/10.1039/ft9969202505
16.
16.M. R. Viant et al., J. Phys. Chem. A 101, 9032 (1997).
http://dx.doi.org/10.1021/jp970783j
17.
17.M. G. Brown et al., J. Chem. Phys. 111, 7789 (1999).
http://dx.doi.org/10.1063/1.480114
18.
18.D. Sabo, Z. Bacic, S. Graf, and S. Leutwyler, J. Chem. Phys. 111, 10727 (1999).
http://dx.doi.org/10.1063/1.480427
19.
19.F. N. Keutsch, E. N. Karyakin, R. J. Saykally, and A. van der Avoird, J. Chem. Phys. 114, 3988 (2001).
http://dx.doi.org/10.1063/1.1337050
20.
20.F. N. Keutsch, R. S. Fellers, M. R. Viant, and R. J. Saykally, J. Chem. Phys. 114, 4005 (2001).
http://dx.doi.org/10.1063/1.1337052
21.
21.F. N. Keutsch et al., J. Chem. Phys. 114, 3994 (2001).
http://dx.doi.org/10.1063/1.1337051
22.
22.T. Taketsugu and D. J. Wales, Mol. Phys. 100, 2793 (2002).
http://dx.doi.org/10.1080/00268970210142648
23.
23.M. Mandziuk, J. Phys. Chem. A 108, 121 (2004).
http://dx.doi.org/10.1021/jp035117z
24.
24.D. V. Shalashilin, M. S. Child, and D. C. Clary, J. Chem. Phys. 120, 5608 (2004).
http://dx.doi.org/10.1063/1.1650299
25.
25.J. A. Anderson, K. Crager, L. Fedoroff, and G. S. Tschumper, J. Chem. Phys. 121, 11023 (2004).
http://dx.doi.org/10.1063/1.1799931
26.
26.M. Takahashi, Y. Watanabe, T. Taketsugu, and D. J. Wales, J. Chem. Phys. 123, 044302 (2005).
http://dx.doi.org/10.1063/1.1954768
27.
27.J.-x. Han et al., Chem. Phys. Lett. 423, 344 (2006).
http://dx.doi.org/10.1016/j.cplett.2006.03.079
28.
28.G. Czak, A. L. Kaledin, and J. M. Bowman, Chem. Phys. Lett. 500, 217 (2010).
http://dx.doi.org/10.1016/j.cplett.2010.10.015
29.
29.J. O. Richardson, S. C. Althorpe, and D. J. Wales, J. Chem. Phys. 135, 124109 (2011).
http://dx.doi.org/10.1063/1.3640429
30.
30.L. C. Ch’ng, A. K. Samanta, Y. Wang, J. M. Bowman, and H. Reisler, J. Phys. Chem. A 117, 7207 (2013).
http://dx.doi.org/10.1021/jp401155v
31.
31.I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004).
http://dx.doi.org/10.1063/1.1777575
32.
32.S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller III, Annu. Rev. Phys. Chem. 64, 387 (2013).
http://dx.doi.org/10.1146/annurev-physchem-040412-110122
33.
33.D. Chandler and P. Wolynes, J. Chem. Phys. 74, 4078 (1981).
http://dx.doi.org/10.1063/1.441588
34.
34.M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993).
http://dx.doi.org/10.1063/1.465188
35.
35.V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9, 5395 (2013).
http://dx.doi.org/10.1021/ct400863t
36.
36.V. Babin, G. R. Medders, and F. Paesani, J. Chem. Theory Comput. 10, 1599 (2014).
http://dx.doi.org/10.1021/ct500079y
37.
37.V. Babin, G. R. Medders, and F. Paesani, J. Chem. Theory Comput. 10, 2906 (2014).
http://dx.doi.org/10.1021/ct5004115
38.
38.See supplementary material at http://dx.doi.org/10.1063/1.4941701 for additional technical details and a brief discussion about the reliability of the dynamical predictions of the RPMD method.[Supplementary Material]
39.
39.Y. Wang, B. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 131, 54511 (2009).
http://dx.doi.org/10.1063/1.3196178
40.
40.R. P. Feynman, Statistical Mechanics (Addison-Wesley, Reading, MA, 1972).
41.
41.J. Lobaugh and G. A. Voth, Chem. Phys. Lett. 198, 311 (1992).
http://dx.doi.org/10.1016/0009-2614(92)85057-H
42.
42.J. Lobaugh and G. A. Voth, J. Chem. Phys. 100, 3039 (1994).
http://dx.doi.org/10.1063/1.466445
43.
43.A. L. Nichols, D. Chandler, Y. Singh, and D. M. Richardson, J. Chem. Phys. 81, 5109 (1984).
http://dx.doi.org/10.1063/1.447501
44.
44.P. E. Videla, P. J. Rossky, and D. Laria, J. Chem. Phys. 139, 174315 (2013).
http://dx.doi.org/10.1063/1.4827935
45.
45.T. E. Markland and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 109, 7988 (2012).
http://dx.doi.org/10.1073/pnas.1203365109
46.
46.J. Liu et al., J. Phys. Chem. C 117, 2944 (2013).
http://dx.doi.org/10.1021/jp311986m
47.
47.P. E. Videla, P. J. Rossky, and D. Laria, J. Phys. Chem. Lett. 4, 2375 (2014).
http://dx.doi.org/10.1021/jz501043k
48.
48.D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, 2001), Chap. 7.
49.
49.I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005).
http://dx.doi.org/10.1063/1.1850093
50.
50.I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005).
http://dx.doi.org/10.1063/1.1954769
51.
51.A. Luzar, J. Chem. Phys. 113, 10663 (2000).
http://dx.doi.org/10.1063/1.1320826
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/content/aip/journal/jcp/144/6/10.1063/1.4941701
2016-02-08
2016-09-25

Abstract

We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [HO] and [DO], at the representative temperature of = 75 K. In particular, we focus attention on free energies associated with two key isomerization processes: The first one corresponds to flipping transitions of dangling OH bonds, between up and down positions with respect to the O–O–O plane of the cluster; the second involves the interchange between connecting and dangling hydrogen bond character of the H-atoms in a tagged water molecule. Zero point energy and tunnelingeffects lead to sensible reductions of the free energy barriers. Due to the lighter nature of the H nuclei, these modifications are more marked in [HO] than in [DO]. Estimates of the characteristic time scales describing the flipping transitions are consistent with those predicted based on standard transition-state-approximation arguments.

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