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Frontiers of Physics

ISSN 2095-0462

ISSN 2095-0470(Online)

CN 11-5994/O4

邮发代号 80-965

2019 Impact Factor: 2.502

Frontiers of Physics  2018, Vol. 13 Issue (1): 138204   https://doi.org/10.1007/s11467-017-0700-z
  本期目录
Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations
Huaze Shen1,2, Mohan Chen2, Zhaoru Sun2, Limei Xu1, Enge Wang1(), Xifan Wu2,3()
1. International Centre for Quantum Materials and School of Physics, Peking University, Beijing 100871, China
2. Department of Physics, Temple University, Philadelphia, PA 19122, USA
3. Institute for Computational Molecular Science, Temple University, Philadelphia, PA 19122, USA
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Abstract

Based on ab initio molecular dynamics simulations and density functional theory, we performed a systematic theoretical study to elucidate the correlation between the H-bonded environment and Xray emission spectra of liquid water. The spectra generated from excited water molecules embedded in an intact H-bonded environment yield broader spectral peaks and a larger spectral range than the spectra generated from water molecules in a broken H-bonded environment. Such differences are caused by the local electronic structures on the excited water molecules within the core-hole lifetime that evolve differently through the rearrangement of neighboring water molecules in different H-bonded environments.

Key wordswater    density functional theory    ab initio molecular dynamics    X-ray emission spectra    hydrogen bond    core hole
收稿日期: 2017-05-15      出版日期: 2017-09-25
Corresponding Author(s): Enge Wang   
 引用本文:   
. [J]. Frontiers of Physics, 2018, 13(1): 138204.
Huaze Shen, Mohan Chen, Zhaoru Sun, Limei Xu, Enge Wang, Xifan Wu. Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations. Front. Phys. , 2018, 13(1): 138204.
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https://academic.hep.com.cn/fop/CN/10.1007/s11467-017-0700-z
https://academic.hep.com.cn/fop/CN/Y2018/V13/I1/138204
1 P.Gallo, K.Amann-Winkel, C. A.Angell, M. A.Anisimov, F.Caupin, C.Chakravarty, E.Lascaris, T.Loerting, A. Z.Panagiotopoulos, J.Russo, J. A.Sellberg, H. E.Stanley, H.Tanaka, C.Vega, L.Xu, and L. G. M.Pettersson, Water: A tale of two liquids, Chem. Rev. 116(13), 7463 (2016)
https://doi.org/10.1021/acs.chemrev.5b00750
2 L. G. M.Pettersson, R. H.Henchman, and A.Nilsson, Water – The most anomalous liquid, Chem. Rev. 116(13), 7459(2016)
https://doi.org/10.1021/acs.chemrev.6b00363
3 P.Ball, Water as an active constituent in cell biology, Chem. Rev. 108(1), 74(2008)
https://doi.org/10.1021/cr068037a
4 J. C.Palmer, F.Martelli, Y.Liu, R.Car, A. Z.Panagiotopoulos, and P. G.Debenedetti, Metastable liquidliquid transition in a molecular model of water, Nature510(7505), 385(2014)
https://doi.org/10.1038/nature13405
5 C. J.Fecko, J. D.Eaves, J. J.Loparo, A.Tokmakoff, and P. L.Geissler, Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water, Science301(5640), 1698(2003)
https://doi.org/10.1126/science.1087251
6 T.Head-Gordonand G.Hura, Water structure from scattering experiments and simulation, Chem. Rev. 102(8), 2651(2002)
https://doi.org/10.1021/cr0006831
7 J. A.Sellberg, C.Huang, T. A.McQueen, N. D.Loh, H.Laksmono, et al., Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature, Nature510(7505), 381(2014)
https://doi.org/10.1038/nature13266
8 T.Tokushima, Y.Harada, O.Takahashi, Y.Senba, H.Ohashi, L. G. M.Pettersson, A.Nilsson, and S.Shin, High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs, Chem. Phys. Lett. 460(4–6), 387(2008)
https://doi.org/10.1016/j.cplett.2008.04.077
9 F. H.Stillinger, Water revisited, Science209(4455), 451(1980)
https://doi.org/10.1126/science.209.4455.451
10 G. E.Walrafen, Effects of equilibrium H-bond distance and angle changes on Raman intensities from water, J. Chem. Phys. 120(10), 4868(2004)
https://doi.org/10.1063/1.1640668
11 M.Vedamuthu, S.Singh, and G. W.Robinson, Properties of liquid water: Origin of the density anomalies, J. Phys. Chem. 98(9), 2222(1994)
https://doi.org/10.1021/j100060a002
12 R.Bukowski, K.Szalewicz, G. C.Groenenboom, and A.van der Avoird, Prediction of the properties of water from first principles, Science315(5816), 1249(2007)
https://doi.org/10.1126/science.1136371
13 B.Guillot, A reappraisal of what we have learnt during three decades of computer simulations on water, J. Mol. Liq. 101(1–3), 219(2002)
https://doi.org/10.1016/S0167-7322(02)00094-6
14 R.Carand M.Parrinello, Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55(22), 2471(1985)
https://doi.org/10.1103/PhysRevLett.55.2471
15 J. D.Eaves, J. J.Loparo, C. J.Fecko, S. T.Roberts, A.Tokmakoff, and P. L.Geissler, Hydrogen bonds in liquid water are broken only fleetingly, Proc. Natl. Acad. Sci. USA102(37), 13019(2005)
https://doi.org/10.1073/pnas.0505125102
16 G. S.Fanourgakis, G. K.Schenter, and S. S.Xantheas, A quantitative account of quantum effects in liquid water, J. Chem. Phys. 125(14), 141102(2006)
https://doi.org/10.1063/1.2358137
17 R.Bukowski, K.Szalewicz, G. C.Groenenboom, and A.Van Der Avoird, Polarizable interaction potential for water from coupled cluster calculations (II): Applications to dimer spectra, virial coefficients, and simulations of liquid water, J. Chem. Phys. 128(9), 094314(2008)
https://doi.org/10.1063/1.2832858
18 F.Paesani, S.Iuchi, and G. A.Voth, Quantum effects in liquid water from an ab initio-based polarizable force field, J. Chem. Phys. 127(7), 074506(2007)
https://doi.org/10.1063/1.2759484
19 Y. A.Mantz, B.Chen, and G. J.Martyna, Structural correlations and motifs in liquid water at selected temperatures: ab initio and empirical model predictions, J. Phys. Chem. B110(8), 3540(2006)
https://doi.org/10.1021/jp054789h
20 A.Nilssonand L. G. M.Pettersson, The structural origin of anomalous properties of liquid water, Nat. Commun. 6, 8998(2015)
https://doi.org/10.1038/ncomms9998
21 J. D.Smith, C. D.Cappa, K. R.Wilson, R. C.Cohen, P. L.Geissler, and R. J.Saykally, Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water, Proc. Natl. Acad. Sci. USA102(40), 14171(2005)
https://doi.org/10.1073/pnas.0506899102
22 J. D.Bernaland R. H.Fowler, A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions, J. Chem. Phys. 1(8), 515(1933)
https://doi.org/10.1063/1.1749327
23 A. K.Soper, The quest for the structure of water and aqueous solutions, J. Phys.: Condens. Matter9(13), 2717(1997)
https://doi.org/10.1088/0953-8984/9/13/009
24 A. K.Soper, The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa, Chem. Phys. 258(2–3), 121(2000)
https://doi.org/10.1016/S0301-0104(00)00179-8
25 S. A.Corcelliand J. L.Skinner, Infrared and Ramute HOD in liquid H2O and D2O from 10 to 90 degrees celsius, J. Phys. Chem. A109(28), 6154(2005)
https://doi.org/10.1021/jp0506540
26 T. S.Carlton, Using heat capacity and compressibility to choose among two-state models of liquid water, J. Phys. Chem. B111(47), 13398(2007)
https://doi.org/10.1021/jp074143k
27 H.Tanaka, Simple physical model of liquid water, J. Chem. Phys. 112(2), 799(2000)
https://doi.org/10.1063/1.480609
28 A.Zeidler, P. S.Salmon, H. E.Fischer, J. C.Neuefeind, J.Mike Simonson, and T. E.Markland, Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics, J. Phys.: Condens. Matter24(28), 284126(2012)
https://doi.org/10.1088/0953-8984/24/28/284126
29 J. C.Dore, M.Garawi, and M. C.Bellissent-Funel, Neutron diffraction studies of the structure of water at ambient temperatures, revisited [a review of past developments and current problems], Mol. Phys. 102(19–20), 2015(2004)
https://doi.org/10.1080/00268970412331292849
30 M. C.Bellissent-Funel, and L.Bosio, A neutron scattering study of liquid D2O under pressure and at various temperatures, J. Chem. Phys. 102(9), 3727(1995)
https://doi.org/10.1063/1.468555
31 J. C.Dore, M. A. M.Sufi, and M. C.Bellissent-Funel, Structural change in D2O water as a function of temperature: The isochoric temperature derivative function for neutron diffraction, Phys. Chem. Chem. Phys. 2(8), 1599(2000)
https://doi.org/10.1039/a909322b
32 A. K.Soper, The radial distribution functions of water as derived from radiation total scattering experiments: Is there anything we can say for sure? ISRN Phys. Chem. 2013, 1 (2013)
https://doi.org/10.1155/2013/279463
33 P.Postorino, M. A.Ricci, and A. K.Soper, Water above its boiling point: Study of the temperature and density dependence of the partial pair correlation functions (I): Neutron diffraction experiment, J. Chem. Phys. 101(5), 4123(1994)
https://doi.org/10.1063/1.467462
34 K.Amann-Winkel, M. C.Bellissent-Funel, L. E.Bove, T.Loerting, A.Nilsson,A.Paciaroni, D.Schlesinger, and L.Skinner, X-ray and neutron scattering of water, Chem. Rev. 116(13), 7570(2016)
https://doi.org/10.1021/acs.chemrev.5b00663
35 L. B.Skinner,C.Huang, D.Schlesinger, L. G. M.Pettersson, A.Nilsson, and C. J.Benmore, Benchmark oxygen-oxygen pair-distribution function of ambient water from X-ray diffraction measurements with a wide Q-range, J. Chem. Phys. 138(7), 074506(2013)
https://doi.org/10.1063/1.4790861
36 J.Morganand B. E.Warren, X-ray analysis of the structure of water, J. Chem. Phys. 6(11), 666(1938)
https://doi.org/10.1063/1.1750148
37 H.Ohtaki, T.Radnai, and T.Yamaguchi, Structure of water under subcritical and supercritical conditions studied by solution X-ray diffraction, Chem. Soc. Rev. 26(1), 41(1997)
https://doi.org/10.1039/cs9972600041
38 J. M.Sorenson, G.Hura, R. M.Glaeser, and T.Head- Gordon, What can X-ray scattering tell us about the radial distribution functions of water? J. Chem. Phys. 113(20), 9149(2000)
https://doi.org/10.1063/1.1319615
39 C.Huang, T. M.Weiss, D.Nordlund, K. T.Wikfeldt, L. G. M.Pettersson, and A.Nilsson, Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle X-ray scattering, J. Chem. Phys. 133(13), 134504(2010)
https://doi.org/10.1063/1.3495974
40 F. N.KeutschandR. J.Saykally, Water clusters: Untangling the mysteries of the liquid, one molecule at a time, Proc. Natl. Acad. Sci. USA98(19), 10533(2001)
https://doi.org/10.1073/pnas.191266498
41 K. A.Tayand F.Bresme, Kinetics of hydrogen-bond rearrangements in bulk water, Phys. Chem. Chem. Phys. 11(2), 409(2009)
https://doi.org/10.1039/B813896F
42 R.Laenen, C.Rauscher, and A.Laubereau, Dynamics of local substructures in water observed by ultrafast infrared hole burning, Phys. Rev. Lett. 80(12), 2622(1998)
https://doi.org/10.1103/PhysRevLett.80.2622
43 R. H.Henchmanand S. J.Irudayam, Topological hydrogen-bond definition to characterize the structure and dynamics of liquid water, J. Phys. Chem. B114(50), 16792(2010)
https://doi.org/10.1021/jp105381s
44 H. J.Bakkerand J. L.Skinner, Vibrational spectroscopy as a probe of structure and dynamics in liquid water, Chem. Rev. 110(3), 1498(2010)
https://doi.org/10.1021/cr9001879
45 K.Ramasesha, S. T.Roberts, R. A.Nicodemus, A.Mandal, and A.Tokmakoff, Ultrafast 2D IR anisotropy of water reveals reorientation during hydrogen-bond switching, J. Chem. Phys. 135(5), 054509(2011)
https://doi.org/10.1063/1.3623008
46 R.Kumar, J. R.Schmidt, and J. L.Skinner, Hydrogen bonding definitions and dynamics in liquid water, J. Chem. Phys. 126(20), 204107(2007)
https://doi.org/10.1063/1.2742385
47 F.Perakis, L. D.Marco, A.Shalit, F.Tang, Z. R.Kann, T. D.Kühne, R.Torre, M.Bonn, and Y.Nagata, Vibrational spectroscopy and dynamics of water, Chem. Rev.116(13), 7590(2016)
https://doi.org/10.1021/acs.chemrev.5b00640
48 T.Fransson, Y.Harada, N.Kosugi, N. A.Besley, B.Winter, J. J.Rehr, L. G. M.Pettersson, and A.Nilsson, X-ray and electron spectroscopy of water, Chem. Rev. 116(13), 7551(2016)
https://doi.org/10.1021/acs.chemrev.5b00672
49 Ph.Wernet, D.Nordlund, U.Bergmann, M.Cavalleri, M.Odelius, H.Ogasawara, L. Å.Näslund, T. K.Hirsch, L.Ojamäe, P.Glatzel, L. G. M.Pettersson, and A.Nilsson, The structure of the first coordination shell in liquid water, Science304(5673), 995(2004)
https://doi.org/10.1126/science.1096205
50 J. A.Sellberg, S.Kaya, V. H.Segtnan, C.Chen, T.Tyliszczak, H.Ogasawara, D.Nordlund, L. G. M.Pettersson, and A.Nilsson, Comparison of X-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section, J. Chem. Phys. 141(3), 034507(2014)
https://doi.org/10.1063/1.4890035
51 B.Hetényi, F.De Angelis, P.Giannozzi, and R.Car, Calculation of near-edge X-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water, J. Chem. Phys. 120(18), 8632(2004)
https://doi.org/10.1063/1.1703526
52 T.Head-Gordonand M. E.Johnson, Tetrahedral structure or chains for liquid water, Proc. Natl. Acad. Sci. USA103(21), 7973(2006)
https://doi.org/10.1073/pnas.0510593103
53 L.Kong, X.Wu, and R.Car, Roles of quantum nuclei and inhomogeneous screening in the X-ray absorption spectra of water and ice, Phys. Rev. B86(13), 134203(2012)
https://doi.org/10.1103/PhysRevB.86.134203
54 J. D.Smith, C. D.Cappa, B. M.Messer, W. S.Drisdell, R. C.Cohen, and R. J.Saykally, Probing the local structure of liquid water by X-ray absorption spectroscopy, J. Phys. Chem. B110(40), 20038(2006)
https://doi.org/10.1021/jp063661c
55 W.Chen, X.Wu, and R.Car, X-ray absorption signatures of the molecular environment in water and ice, Phys. Rev. Lett. 105(1), 017802(2010)
https://doi.org/10.1103/PhysRevLett.105.017802
56 D.Prendergastand G.Galli, X-ray absorption spectra of water from first principles calculations, Phys. Rev. Lett. 96(21), 215502(2006)
https://doi.org/10.1103/PhysRevLett.96.215502
57 T.Fransson, I.Zhovtobriukh, S.Coriani, K. T.Wikfeldt, P.Norman, and L. G. M.Pettersson, Requirements of first-principles calculations of X-ray absorption spectra of liquid water, Phys. Chem. Chem. Phys. 18(1), 566(2016)
https://doi.org/10.1039/C5CP03919C
58 A.Nilsson, D.Nordlund, I.Waluyo, N.Huang, H.Ogasawara, S.Kaya, U.Bergmann, L. Å.Näslund, H.Öström, P.Wernet, K. J.Andersson, T.Schiros, and L. G. M.Pettersson, X-ray absorption spectroscopy and Xray Raman scattering of water and ice – An experimental view, J. Electron Spectrosc. Relat. Phenom. 177(2–3), 99(2010)
https://doi.org/10.1016/j.elspec.2010.02.005
59 M.Leetmaa, M. P.Ljungberg, A.Lyubartsev, A.Nilsson, and L. G. M.Pettersson, Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice, J. Electron Spectrosc. Relat. Phenom. 177(2–3), 135(2010)
https://doi.org/10.1016/j.elspec.2010.02.004
60 J.Vinson, J. J.Kas, F. D.Vila, J. J.Rehr, and E. L.Shirley, Theoretical optical and X-ray spectra of liquid and solid H2O, Phys. Rev. B85(4), 045101(2012)
https://doi.org/10.1103/PhysRevB.85.045101
61 O.Fuchs, M.Zharnikov, L.Weinhardt, M.Blum, M.Weigand, Y.Zubavichus, M.Bär, F.Maier, J. D.Denlinger, C.Heske, M.Grunze, and E.Umbach, Isotope and temperature effects in liquid water probed by X-ray absorption and resonant X-ray emission spectroscopy, Phys. Rev. Lett.100(2), 027801(2008)
https://doi.org/10.1103/PhysRevLett.100.027801
62 D.Nordlund, H.Ogasawara, K. J.Andersson, M.Tatarkhanov, M.Salmerón, L. G. M.Pettersson, and A.Nilsson, Sensitivity of X-ray absorption spectroscopy to hydrogen bond topology, Phys. Rev. B80(23), 233404(2009)
https://doi.org/10.1103/PhysRevB.80.233404
63 S.Kashtanov, A.Augustsson, Y.Luo, J. H.Guo, C.Sthe, J. E.Rubensson, H.Siegbahn, J.Nordgren, and H.Ågren, Local structures of liquid water studied by Xray emission spectroscopy, Phys. Rev. B69(2), 024201(2004)
https://doi.org/10.1103/PhysRevB.69.024201
64 J. A.Sellberg, T. A.McQueen, H.Laksmono, S.Schreck, M.Beye, et al., X-ray emission spectroscopy of bulk liquid water in “no-man’s land”, J. Chem. Phys. 142(4), 044505(2015)
https://doi.org/10.1063/1.4905603
65 M.Odelius, H.Ogasawara, D.Nordlund, O.Fuchs, L.Weinhardt, F.Maier, E.Umbach, C.Heske, Y.Zubavichus, M.Grunze, J. D.Denlinger, L. G. M.Pettersson, and A.Nilsson, Ultrafast core-hole-induced dynamics in water probed by X-ray emission spectroscopy, Phys. Rev. Lett. 94(22), 227401(2005)
https://doi.org/10.1103/PhysRevLett.94.227401
66 J. H.Guo, Y.Luo, A.Augustsson, J. E.Rubensson, C.Såthe, H.Ågren, H.Siegbahn, and J.Nordgren, Xray emission spectroscopy of hydrogen bonding and electronic structure of liquid water, Phys. Rev. Lett. 89(13), 137402(2002)
https://doi.org/10.1103/PhysRevLett.89.137402
67 M.Odelius, Molecular dynamics simulations of fine structure in oxygen K-edge X-ray emission spectra of liquid water and ice, Phys. Rev. B79(14), 144204(2009)
https://doi.org/10.1103/PhysRevB.79.144204
68 L.Weinhardt, O.Fuchs, M.Blum, M.Bär, M.Weigand, J. D.Denlinger, Y.Zubavichus, M.Zharnikov, M.Grunze, C.Heske, and E.Umbach, Resonant X-ray emission spectroscopy of liquid water: Novel instrumentation, high resolution, and the “map” approach, J. Electron Spectrosc. Relat. Phenom. 177(2–3), 206(2010)
https://doi.org/10.1016/j.elspec.2009.02.014
69 T.Tokushima, Y.Harada, Y.Horikawa, O.Takahashi, Y.Senba, H.Ohashi, L. G. M.Pettersson, A.Nilsson, and S.Shin, High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs, J. Electron Spectrosc. Relat. Phenom. 177(2–3), 192(2010)
https://doi.org/10.1016/j.elspec.2010.02.008
70 K. M.Lange, M.Soldatov, R.Golnak, M.Gotz, N.Engel, R.Könnecke, J. E.Rubensson, and E. F.Aziz, X-ray emission from pure and dilute H2O and D2O in a liquid microjet: Hydrogen bonds and nuclear dynamics, Phys. Rev. B85(15), 155104(2012)
https://doi.org/10.1103/PhysRevB.85.155104
71 Z.Sun, M.Chen, J.Wang, S.Biswajit, H.Shen, L.Xu, W.Kang, and X.Wu, X-ray absorption of liquid water studied by advanced ab initio methods, Phys. Rev. B ( Submitted)
72 B.Brena, D.Nordlund, M.Odelius, H.Ogasawara, A.Nilsson, and L. G. M.Pettersson, Ultrafast molecular dissociation of water in ice, Phys. Rev. Lett. 93(14), 148302(2004)
https://doi.org/10.1103/PhysRevLett.93.148302
73 M.Neeb, J. E.Rubensson, M.Biermann, and W.Eberhardt, Coherent excitation of vibrational wave functions observed in core hole decay spectra of O2, N2 and CO, J. Electron Spectrosc. Relat. Phenom. 67(2), 261(1994)
https://doi.org/10.1016/0368-2048(93)02050-V
74 F.Gel’mukhanov, H.Ågren, M.Neeb, J. E.Rubensson, and A.Bringer, Integral properties of channel interference in resonant X-ray scattering, Phys. Lett. A211(2), 101(1996)
https://doi.org/10.1016/0375-9601(95)00919-1
75 M.Odelius, Information content in O[1s] K-edge X-ray emission spectroscopy of liquid water, J. Phys. Chem. A113(29), 8176(2009)
https://doi.org/10.1021/jp903096k
76 N. A.Besley, Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water, Chem. Phys. Lett. 542, 42(2012)
https://doi.org/10.1016/j.cplett.2012.05.059
77 L.Weinhardt, A.Benkert, F.Meyer, M.Blum, R. G.Wilks, W.Yang, M.Bär, F.Reinert, and C.Heske, Nuclear dynamics and spectator effects in resonant inelastic soft X-ray scattering of gas-phase water molecules, J. Chem. Phys. 136(14), 144311(2012)
https://doi.org/10.1063/1.3702644
78 W.Kohnand L. J.Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140(4A), A1133(1965)
https://doi.org/10.1103/PhysRev.140.A1133
79 J. P.Perdew, K.Burke, and M.Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. 77, 3865(1996)
https://doi.org/10.1103/PhysRevLett.77.3865
80 P.Giannozzi, S.Baroni, N.Bonini, M.Calandra, R.Car, et al., QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter21(39), 395502(2009)
https://doi.org/10.1088/0953-8984/21/39/395502
81 N.Troullierand J. L.Martins, Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B43(3), 1993(1991)
https://doi.org/10.1103/PhysRevB.43.1993
82 D. R.Hamann, M.Schlüter, and C.Chiang, Normconserving pseudopotentials, Phys. Rev. Lett. 43(20), 1494(1979)
https://doi.org/10.1103/PhysRevLett.43.1494
83 D. R.Hamann, Generalized norm-conserving pseudopotentials, Phys. Rev. B40(5), 2980(1989)
https://doi.org/10.1103/PhysRevB.40.2980
84 J. A.Morroneand R.Car, Nuclear quantum effects in water, Phys. Rev. Lett. 101(1), 017801(2008)
https://doi.org/10.1103/PhysRevLett.101.017801
85 G. J.Martyna, M. L.Klein, and M.Tuckerman, Nose– Hoover chains: The canonical ensemble via continuous dynamics, J. Chem. Phys. 97(4), 2635(1992)
https://doi.org/10.1063/1.463940
86 W. G.Hoover, Canonical dynamics: Equilibrium phasespace distributions, Phys. Rev. A31(3), 1695(1985)
https://doi.org/10.1103/PhysRevA.31.1695
87 S.Nosé, A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys.81(1), 511(1984)
https://doi.org/10.1063/1.447334
88 A.Luzarand D.Chandler, Hydrogen-bond kinetics in liquid water, Nature379(6560), 55(1996)
https://doi.org/10.1038/379055a0
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