The fuzzy quantum proton in the hydrogen chloride hydrates

Journal of the American Chemical Society

Volumn 134, Issue 20, 2012, Pages 8557-8569

  Hassanali, Ali A ^a   Cuny, Jérôme ^a   Ceriotti, Michele ^b   Pickard, Chris J ^c   Parrinello, Michele ^a  

^a UNIVERSITY OF LUGANO   (Switzerland)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; DEEP INELASTIC NEUTRON SCATTERING; EXPERIMENTAL STUDIES; HYDROGEN CHLORIDE; INTERCONVERSIONS; LIMITING STATE; LOCAL ELECTRONIC STRUCTURES; MOLECULAR SYSTEMS; MOMENTUM DISTRIBUTIONS; NUCLEAR QUANTUM EFFECTS; PHASE SPACES; PHYSICOCHEMICAL PROPERTY; PROTON CHEMICAL SHIFTS; QUANTUM NATURE; SENSITIVE INDICATOR; SOLID-STATE NUCLEAR MAGNETIC RESONANCE; STATE OF THE ART;

CHLORINE COMPOUNDS; ELECTRONIC STRUCTURE; HYDRATES; HYDRATION; HYDROGEN; MOLECULAR DYNAMICS; PHASE SPACE METHODS; QUANTUM ELECTRONICS;

PROTONS;

HYDROCHLORIC ACID; PROTON; WATER;

AB INITIO CALCULATION; ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; HYDROGEN BOND; MOLECULAR DYNAMICS; NEUTRON SCATTERING; NUCLEAR QUANTUM EFFECT; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; STIMULATION; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

CRYSTALLOGRAPHY, X-RAY; HYDROCHLORIC ACID; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; PROTONS; QUANTUM THEORY; WATER;

EID: 84861362264     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3014727     Document Type: Article

References (87)

1. Marx, D.; Chandra, A.; Tuckerman, M. E. Chem. Rev. 2010, 110, 2174-2216
2. Cox, J. M.; Timmer, R. L. A.; Bakker, H. J.; Park, S.; Agmon, N. J. Phys. Chem. A 2009, 113, 6599-6606
3. Rini, M.; Magnes, B.-Z.; Pines, E.; Nibbering, E. T. J. Science 2003, 301, 349-352
4. Fang, C.; Frontiera, R. R.; Tran, R.; Mathies, R. A. Nature 2009, 462, 200-204
5. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749-5752
6. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150-161
7. Agmon, N. Chem. Phys. Lett. 1995, 244, 456-462
8. Hynes, J. T. Physical chemistry: The protean proton in water Nature 1999, 397, 565-567
9. Geissler, P. L.; Dellago, C.; Chandler, D.; Hutter, J.; Parrinello, M. Science 2001, 291, 2121
10. Hassanali, A.; Prakash, M. K.; Eshet, H.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 20410-20415
11. Knight, C.; Voth, G. A. Acc. Chem. Res. 2012, 45, 101-109
12. Eigen, M. Angew. Chem., Int. Ed. Engl. 1964, 3, 1-19
13. Zundel, G.; Metzger, H. Z. Phys. Chem. 1968, 58, 225-245
14. Marx, D. ChemPhysChem 2007, 8, 209-210
15. Markovitch, O.; Chen, H.; Izvekov, S.; Paesani, F.; Voth, G. A; Agmon, N. J. Phys. Chem. B 2008, 112, 9456-9466
16. Berkelbach, T. C.; Lee, H.-S.; Tuckerman, M. E. Phys. Rev. Lett. 2009, 103, 238302
17. Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. Science 1997, 275, 817
18. Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601-604
19. Marx, D.; Tuckerman, M. E.; Parrinello, M. Nature 2002, 417, 925-929
20. Benoit, M.; Marx, D.; Parrinello, M. Nature 1998, 392, 258-261
21. Benoit, M.; Marx, D. ChemPhysChem 2005, 6, 1738-1741
22. Voth, G. A. Acc. Chem. Res. 2006, 39, 143-150
23. Walker, M.; Pulham, C. R.; Morrison, C. A.; Allan, D. R.; Marshall, W. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 224110
24. Buch, V.; Dubrovskiy, A.; Mohamed, F.; Parrinello, M.; Sadlej, J.; Hammerich, A. D.; Devlin, J. P. J. Phys. Chem. A 2008, 112, 2144-2161
25. Buch, V.; Mohamed, F.; Parrinello, M.; Devlin, J. P. J. Chem. Phys. 2007, 126, 074503
26. Yoon, Y. K.; Carpenter, G. B. Acta Crystallogr. 1959, 12, 17-20
27. Lundgren, J.-O.; Olovsson, I. Acta Crystallogr. 1967, 23, 966-971
28. Lundgren, J.-O.; Olovsson, I. Acta Crystallogr. 1967, 23, 971-976
29. Taesler, I.; Lundgren, J.-O. Acta Crystallogr. B 1978, 34, 2424-2428
30. Hayes, R. L.; Paddison, S. J.; Tuckerman, M. E. J. Phys. Chem. B 2009, 113, 16574-16589
31. Hayes, R. L.; Paddison, S. J.; Tuckerman, M. E. J. Phys. Chem. A 2011, 115, 6112-6124
32. Ceriotti, M.; Bussi, G.; Parrinello, M. J. Chem. Theor. Comput. 2010, 6, 1170-1180
33. Andreani, C.; Colognesi, D.; Mayers, J.; Reiter, G. F.; Senesi, R. Adv. Phys. 2005, 54, 377-469
34. MacKenzie, K. J. D.; Smith, M. E. Multinuclear Solid-state NMR of Inorganic Materials; Pergamon: New York, 2002.
35. Harris, R. K.; Wasylishen, R. E.;; Duer, M. J. NMR Crystallography; Wiley-VCH: New York, 2009.
36. Abbatt, J. P. D; Beyer, K. D.; Fucaloro, A. F.; McMahon, J. R.; Wooldridge, P. J.; Zhang, R.; Molina, M. J. J. Geophys. Res. 1992, 97, 15819-15826
37. Ayotte, P.; Marchand, P.; Daschbach, J. L.; Smith, R. S.; Kay, B. D. J. Phys. Chem. A 2011, 115, 6002-6014
38. Rosenvinge, T. v.; Tuckerman, M. E.; Klein, M. L. Faraday Discuss. 1997, 106, 273-289
39. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128
40. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471
41. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 1703-1710
42. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100
43. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789
44. Ceriotti, M.; Miceli, G.; Pietropaolo, A.; Colognesi, D.; Nale, A.; Catti, M.; Bernasconi, M.; Parrinello, M. Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 174306
45. Ceriotti, M.; Manolopoulos, D. E.; Parrinello, M. J. Chem. Phys. 2011, 134, 084104
46. Morrone, J. A.; Srinivasan, V.; Sebastiani, D.; Car, R. J. Chem. Phys. 2007, 126, 234504
47. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matter 2002, 14, 2717-2744
48. Pickard, C. J.; Mauri, F. Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 63, 245101
49. Yates, J. R.; Pickard, C. J.; Mauri, F. Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 024401
50. Thibault, C. Solid State Nucl. Magn. Reson. 2011, 40, 1-20
51. Haeberlen, U.. High resolution NMR in solids. Selective averaging; Academic Press: New York, 1976.
52. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B: Condens. Matter Mater. Phys. 1976, 13, 5188-5192
53. Dumez, J.-N.; Pickard, C. J. J. Chem. Phys. 2009, 130, 104701-8
54. Robinson, M.; Haynes, Peter D. J. Chem. Phys. 2010, 133, 084109-9
55. De Gortari, I.; Portella, G.; Salvatella, X.; Bajaj, V. S.; van der Wel, P. C. A.; Yates, J. R.; Segall, M. D.; Pickard, C. J.; Payne, M. C.; Vendruscolo, M. J. Am. Chem. Soc. 2010, 132, 5993-6000
56. Kittel, C.. Introduction to Solid State Physics; Wiley-VCH: New York, 1996.
57. Fulton, J. L.; Balasubramanian, M. J. Am. Chem. Soc. 2010, 132, 12597-12604
58. Walewski, L.; Forbert, H.; Marx, D. J. Phys. Chem. Lett. 2011, 2, 3069-3074
59. VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 014515
60. Morrone, J. A.; Car, R. Phys. Rev. Lett. 2008, 101, 017801
61. de la Peña, L. H.; Kusalik, P. G. J. Am. Chem. Soc. 2005, 127, 5246-5251
62. Paesani, F.; Iuchi, S.; Voth, G. A. J. Chem. Phys. 2007, 127, 074506
63. Paesani, F.; Yoo, S.; Bakker, H. J.; Xantheas, S. S. J. Phys. Chem. Lett. 2010, 1, 2316-2321
64. Morrone, J. A.; Lin, L.; Car, R. J. Chem. Phys. 2009, 130, 204511
65. Sillanpää, A.; Laasonen, K. ChemPhysChem 2005, 6, 1879-1883
66. Aherne, D.; Tran, V.; Schwartz, B. J. J. Phys. Chem. B 2000, 104, 5382-5394
67. Luo, H.; Tucker, S. C. J. Phys. Chem. 1996, 100, 11165-11174
68. Maritz, J. S. Distribution-Free Statistical Methods; Chapman and Hall: New York, 1981.
69. Zundel, G. Adv. Chem. Phys. 2007, 1-217
70. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308-3311
71. Schwegler, E.; Galli, G.; Gygi, F.; Hood, R. Q. Phys. Rev. Lett. 2001, 87, 265501
72. Kaupp, M.; Bühl, M.; Malkin, V. G. Calculation of NMR and EPR Parameters: Theory and Applications; Wiley-VCH: New York, 2004.
73. Mauri, F.; Pfrommer, B. G.; Louie, S. G. Phys. Rev. Lett. 1996, 77, 5300-5303
74. Sebastiani, D.; Parrinello, M. J. Phys. Chem. A 2001, 105, 1951-1958
75. Thonhauser, T.; Ceresoli, D.; Mostofi, A. A.; Marzari, N.; Resta, R.; Vanderbilt, D. J. Chem. Phys. 2009, 131, 101101-4
76. Mauri, F.; Pfrommer, B. G.; Louie, S. G. Phys. Rev. Lett. 1997, 79, 2340
77. Pfrommer, B. G.; Mauri, F.; Louie, S. G. J. Am. Chem. Soc. 1999, 122, 123-129
78. Mauri, F.; Pasquarello, A.; Pfrommer, B. G.; Yoon, Y.-G.; Louie, S. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 62, R4786-R4789
79. Murakhtina, T.; Heuft, J.; Meijer, E. J.; Sebastiani, D. ChemPhysChem 2006, 7, 2578-2584
80. Ludueña, G. A.; Wegner, M.; Bjålie, L.; Sebastiani, D. ChemPhysChem 2010, 11, 2353-2360
81. Wegner, M.; Dudenko, D.; Sebastiani, D.; Palmans, A. R. A.; de Greef, T. F. A.; Graf, R.; Spiess, H. W. Chem. Sci. 2011, 2, 2040-2049
82. Sebastiani, D.; Parrinello, M. ChemPhysChem 2002, 3, 675-679
83. Banyai, D. R.; Murakhtina, T.; Sebastiani, D. Magn. Reson. Chem. 2010, 48, S56-S60
84. Vaara, J.; Lounila, J.; Ruud, K.; Helgaker, T. J. Chem. Phys. 1998, 109, 8388-8397
85. Kita, Y.; Tachikawa, M. J. Mol. Struct.: THEOCHEM 2009, 912, 2-4
86. Limbach, H.-H.; Tolstoy, P. M.; Parez-Hernandez, N.; Guo, J.; Shenderovich, I. G.; Denisov, G. S. Isr. J. Chem. 2009, 49, 199-216
87. Swanson, J. M. J.; Simons, J. J. Phys. Chem. B 2009, 113, 5149-5161