The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments

Journal of Chemical Physics

Volumn 139, Issue 7, 2013, Pages

  Senesi, Roberto ^a,b   Flammini, Davide ^a   Kolesnikov, Alexander I ^c   Murray, Éamonn D ^d   Galli, Giulia ^d   Andreani, Carla ^a  

^a UNIVERSITY OF ROME TOR VERGATA   (Italy)

^b CNR   (Italy)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; DEEP INELASTIC NEUTRON SCATTERING; HARMONIC APPROXIMATION; INTERMOLECULAR INTERACTIONS; NEUTRON SCATTERING EXPERIMENTS; OH STRETCHING FREQUENCIES; PROJECTED DENSITY OF STATE; TOTAL KINETIC ENERGY;

CALCULATIONS; ELECTRONIC STRUCTURE; EXPERIMENTS; HYDROGEN BONDS; INELASTIC NEUTRON SCATTERING; KINETIC ENERGY; KINETICS; LIQUIDS; PROTONS; QUANTUM ELECTRONICS; SUPERCOOLING; VAN DER WAALS FORCES;

ICE;

EID: 84903362668     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4818494     Document Type: Article

References (56)

1. T. D. Kühne and R. Z. Khaliullin, Nat. Commun. 4, 1450 (2013). 10.1038/ncomms2459
2. M. Bellissent-Funel, Hydration Processes in Biology: Theoretical and Experimental Approaches, Vol. 305 of NATO Science Series: Life Sciences (IOS Press, 1999).
3. P. G. Debenedetti, Metastable Liquids: Concepts and Principles, Physical Chemistry (Princeton University Press, 1996).
4. C. Andreani, D. Colognesi, A. Pietropaolo, and R. Senesi, Chem. Phys. Lett. 518, 1 (2011). 10.1016/j.cplett.2011.09.036
5. M. Ceriotti and D. E. Manolopoulos, Phys. Rev. Lett. 109, 100604 (2012). 10.1103/PhysRevLett.109.100604
6. R. Moreh and D. Nemirovsky, J. Chem. Phys. 133, 084506 (2010). 10.1063/1.3478681
7. G. Reiter and R. Silver, Phys. Rev. Lett. 54, 1047 (1985). 10.1103/PhysRevLett.54.1047
8. G. F. Reiter, J. Mayers, and J. Noreland, Phys. Rev. B 65, 104305 (2002). 10.1103/PhysRevB.65.104305
9. G. F. Reiter, J. Mayers, and P. Platzman, Phys. Rev. Lett. 89, 135505 (2002); 10.1103/PhysRevLett.89.135505
10. e-print arXiv:cond-mat/0203108.
11. C. Andreani, D. Colognesi, J. Mayers, G. F. Reiter, and R. Senesi, Adv. Phys. 54, 377 (2005). 10.1080/00018730500403136
12. C. Andreani, D. Colognesi, E. Degiorgi, and M. A. Ricci, J. Chem. Phys. 115, 11243 (2001). 10.1063/1.1420751
13. A. Pietropaolo, R. Senesi, C. Andreani, A. Botti, M. A. Ricci, and F. Bruni, Phys. Rev. Lett. 100, 127802 (2008). 10.1103/PhysRevLett.100.127802
14. J. M. F. Gunn, C. Andreani, and J. Mayers, J. Phys. C 19, L835 (1986). 10.1088/0022-3719/19/36/001
15. R. Senesi, C. Andreani, Z. Bowden, D. Colognesi, E. Degiorgi, A. L. Fielding, J. Mayers, M. Nardone, J. Norris, M. Praitano, Physica B 276, 200 (2000). 10.1016/S0921-4526(99)01246-6
16. A. Pietropaolo and R. Senesi, Phys. Rep. 508, 45 (2011). 10.1016/j.physrep.2011.07.001
17. A. Pietropaolo, R. Senesi, C. Andreani, and J. Mayers, Braz. J. Phys. 39, 318 (2009). 10.1590/S0103-97332009000300014
18. A. Pietropaolo, R. Senesi, C. Andreani, A. Botti, M. A. Ricci, and F. Bruni, Phys. Rev. Lett. 103, 069802 (2009). 10.1103/PhysRevLett.103.069802
19. D. Flammini, A. Pietropaolo, R. Senesi, C. Andreani, F. McBride, A. Hodgson, M. A. Adams, L. Lin, and R. Car, J. Chem. Phys. 136, 024504 (2012). 10.1063/1.3675838
20. C. Pantalei, A. Pietropaolo, R. Senesi, S. Imberti, C. Andreani, J. Mayers, C. Burnham, and G. Reiter, Phys. Rev. Lett. 100, 177801 (2008). 10.1103/PhysRevLett.100.177801
21. C. J. Burnham, G. F. Reiter, J. Mayers, T. Abdul-Redah, H. Reichert, and H. Dosch, Phys. Chem. Chem. Phys. 8, 3966 (2006). 10.1039/b605410b
22. J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008). 10.1103/PhysRevLett.101.017801
23. J. A. Morrone, L. Lin, and R. Car, J. Chem. Phys. 130, 204511 (2009). 10.1063/1.3142828
24. C. J. Burnham, T. Hayashi, R. L. Napoleon, T. Keyes, S. Mukamel, and G. F. Reiter, J. Chem. Phys. 135, 144502 (2011). 10.1063/1.3649679
25. É. D. Murray and G. Galli, Phys. Rev. Lett. 108, 105502 (2012). 10.1103/PhysRevLett.108.105502
26. C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput. 7, 3054 (2011). 10.1021/ct200329e
27. J. A. Morrone, V. Srinivasan, D. Sebastiani, and R. Car, J. Chem. Phys. 126, 234504 (2007). 10.1063/1.2745291
28. F. Perakis and P. Hamm, J. Phys. Chem. B 115, 5289 (2011). 10.1021/jp1092288
29. M. A. Ricci, M. Nardone, A. Fontana, C. Andreani, and W. Hahn, J. Chem. Phys. 108, 450 (1998). 10.1063/1.475407
30. C. Andreani, P. Bosi, F. Sacchetti, and C. K. Loong, J. Chem. Phys. 83, 750 (1985). 10.1063/1.449488
31. K. Toukan, M. A. Ricci, S.-H. Chen, C.-K. Loong, D. L. Price, and J. Teixeira, Phys. Rev. A 37, 2580 (1988). 10.1103/PhysRevA.37.2580
32. X.-Z. Li, B. Walker, and A. Michaelides, Proc. Natl. Acad. Sci. U.S.A. 108, 6369 (2011). 10.1073/pnas.1016653108
33. A. Botti, F. Bruni, A. Isopo, M. A. Ricci, and A. K. Soper, J. Chem. Phys. 117, 6196 (2002). 10.1063/1.1503337
34. M. A. Ricci, F. Bruni, and A. Giuliani, Faraday Discuss. 141, 347 (2009). 10.1039/b805706k
35. A. Soper, Chem. Phys. 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
36. J.-L. Kuo, M. L. Klein, and W. F. Kuhs, J. Chem. Phys. 123, 134505 (2005). 10.1063/1.2036971
37. U. Bergmann, A. D. Cicco, P. Wernet, E. Principi, P. Glatzel, and A. Nilsson, J. Chem. Phys. 127, 174504 (2007). 10.1063/1.2784123
38. C. Andreani, V. Merlo, and M. A. Ricci, Nucl. Instrum. Methods Phys. Res. B 36, 216 (1989). 10.1016/0168-583X(89)90587-9
39. C. Andreani, V. Merlo, M. A. Ricci, and B. C. Boland, Mol. Phys. 66, 747 (1989). 10.1080/00268978900100491
40. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, J. Phys. Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
41. K. Lee, É. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (R) (2010). 10.1103/PhysRevB.82.081101
42. A. I. Kolesnikov, J.-M. Zanotti, C.-K. Loong, P. Thiyagarajan, A. P. Moravsky, R. O. Loutfy, and C. J. Burnham, Phys. Rev. Lett. 93, 035503 (2004). 10.1103/PhysRevLett.93.035503
43. G. E. Granroth, A. I. Kolesnikov, T. E. Sherline, J. P. Clancy, K. A. Ross, J. P. C. Ruff, B. D. Gaulin, and S. E. Nagler, J. Phys.: Conf. Ser. 251, 012058 (2010). 10.1088/1742-6596/251/1/012058
44. J. Li and A. Kolesnikov, J. Mol. Liq. 100, 1 (2002). 10.1016/S0167- 7322(02)00009-0
45. V. Sears, Adv. Phys. 24, 1 (1975). 10.1080/00018737500101361
46. D. Vanderbilt, Phys. Rev. B 32, 8412 (1985). 10.1103/PhysRevB.32.8412
47. C. Andreani, J. Mayers, P. Postorino, and M. A. Ricci, Mol. Phys. 73, 737 (1991). 10.1080/00268979100101501
48. L. Lin, J. A. Morrone, R. Car, and M. Parrinello, Phys. Rev. B 83, 220302 (R) (2011). 10.1103/PhysRevB.83.220302
49. A. J. Cohen, P. Mori-Snchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
50. C. Andreani, V. Merlo, P. Postorino, and M. Ricci, J. Mol. Struct. 250, 385 (1991). 10.1016/0022-2860(91)85042-2
51. E. Wigner, Phys. Rev. 40, 749 (1932). 10.1103/PhysRev.40.749
52. W. C. Kerr and K. S. Singwi, Phys. Rev. A 7, 1043 (1973). 10.1103/PhysRevA.7.1043
53. A. Giuliani, F. Bruni, M. A. Ricci, and M. A. Adams, Phys. Rev. Lett. 106, 255502 (2011). 10.1103/PhysRevLett.106.255502
54. R. Ramírez and C. P. Herrero, Phys. Rev. B 84, 064130 (2011). 10.1103/PhysRevB.84.064130
55. L. Lin, J. Morrone, and R. Car, J. Stat. Phys. 145, 365 (2011). 10.1007/s10955-011-0320-x
56. M. Vos, E. Weigold, and R. Moreh, J. Chem. Phys. 138, 044307 (2013). 10.1063/1.4775810