Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics

Journal of Physics Condensed Matter

Volumn 24, Issue 28, 2012, Pages

  Zeidler, Anita ^a   Salmon, Philip S ^a   Fischer, Henry E ^b   Neuefeind, Jörg C ^c   Mike Simonson, J ^d   Markland, Thomas E ^e  

^a University of Bath   (United Kingdom)

^b INSTITUT LAUE LANGEVIN   (France)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

^e STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ISOTOPES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NEUTRON DIFFRACTION; QUANTUM ELECTRONICS;

DYNAMICAL PROPERTIES; ISOTOPE EFFECT; LIGHT WATER; MOLECULAR BONDS; OXYGEN ISOTOPES; PATH-INTEGRAL MOLECULAR DYNAMICS; QUANTUM EFFECTS; WATER MODELING;

MOLECULAR OXYGEN;

EID: 84863328750     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/28/284126     Document Type: Article

References (67)

1. Franks F 2000 Water: A Matrix of Life 2nd edn (Cambridge: Royal Society of Chemistry)
2. Paesani F and Voth G A 2009 J. Phys. Chem. B 113 5702
3. Tomberli B, Benmore C J, Egelstaff P A, Neuefeind J and Honkimäki V 2000 J. Phys.: Condens. Matter 12 2597
4. Chen B, Ivanov I, Klein M L and Parrinello M 2003 Phys. Rev. Lett. 91 215503
5. Hart R T, Benmore C J, Neuefeind J, Kohara S, Tomberli B and Egelstaff P A 2005 Phys. Rev. Lett. 94 047801 (Pubitemid 40607255)
6. Morrone J A and Car R 2008 Phys. Rev. Lett. 101 017801
7. Eaves J D, Loparo J J, Fecko C J, Roberts S T, Tokmakoff A and Geissler P L 2005 Proc. Natl Acad. Sci. 102 13019 (Pubitemid 41324971)
8. Loparo J J, Roberts S T and Tokmakoff A 2006 J. Chem. Phys. 125 194522 (Pubitemid 44867368)
9. Soper A K 2000 Chem. Phys. 258 121
10. Soper A K and Ricci M A 2000 Phys. Rev. Lett. 84 2881 (Pubitemid 40598922)
11. Dore J C, Garawi M and Bellissent-Funel M-C 2004 Mol. Phys. 102 2015
12. Soper A K 2007 J. Phys.: Condens. Matter 19 335206 (Pubitemid 47168257)
13. Root J H, Egelstaff P A and Hime A 1986 Chem. Phys. 109 437
14. Neuefeind J and Benmore C 2009 Nucl. Instrum. Methods Phys. Res. A 600 257
15. Rauch H and Werner S A 2000 Neutron Interferometry: Lessons in Experimental Quantum Mechanics (Oxford: Clarendon)
16. Zeidler A, Salmon P S, Fischer H E, Neuefeind J C, Simonson J M, Lemmel H, Rauch H and Markland T E 2011 Phys. Rev. Lett. 107 145501
17. Fischer H E, Simonson J M, Neuefeind J, Lemmel H, Rauch H, Zeidler A and Salmon P S 2012 in preparation
18. Koester L, Rauch H and Seymann E 1991 At. Data Nucl. Data Tables 49 65
19. Sears V F 1992 Neutron News 3 26
20. Rauch H and Waschkowski W 2002 Neutron Data Booklet ed A J Dianoux and G Lander (Grenoble: Institut Laue-Langevin) chapter 1.1
21. Parrinello M and Rahman A 1984 J. Chem. Phys. 80 860
22. Habershon S, Markland T E and Manolopoulos D E 2009 J. Chem. Phys. 131 024501
23. Li X-Z, Walker B and Michaelides A 2011 Proc. Natl Acad. Sci. 108 6369
24. Fischer H E, Barnes A C and Salmon P S 2006 Rep. Prog. Phys. 69 233 (Pubitemid 41742248)
25. Salmon P S, Xin S and Fischer H E 1998 Phys. Rev. B 58 6115
26. North D M, Enderby J E and Egelstaff P A 1968 J. Phys. C.: Solid State Phys. 1 784
27. Bertagnolli H, Chieux P and Zeidler M D 1976 Mol. Phys. 32 759
28. Paalman H H and Pings C J 1962 J. Appl. Phys. 33 2635
29. Soper A K and Egelstaff P A 1980 Nucl. Instrum. Methods 178 415 (Pubitemid 11470074)
30. Faber T E and Ziman J M 1965 Phil. Mag. 11 153
31. Powles J G 1981 Mol. Phys. 42 757
32. Soper A K 2009 Mol. Phys. 107 1667
33. Soper A K, Neilson G W, Enderby J E and Howe R A 1977 J. Phys. C: Solid State Phys. 10 1793
34. Enderby J E and Neilson G W 1981 Rep. Prog. Phys. 44 593
35. Enderby J E, Cummings S, Herdman G J, Neilson G W, Salmon P S and Skipper N 1987 J. Phys. Chem. 91 5851
36. Jorgensen W L, Chandrasekhar J, Madura J D, Impey R W and Klein M L 1983 J. Phys. Chem. 79 926
37. Berendsen H J C, Grigera J R and Straatsma T P 1987 J. Phys. Chem. 91 6269
38. Toukan K and Rahman A 1985 Phys. Rev. B 31 2643
39. Paesani F, Zhang W, Case D A, Cheatham T E and Voth G A 2006 J. Chem. Phys. 125 184507 (Pubitemid 44749490)
40. Fanourgakis G S and Xantheas S S 2008 J. Chem. Phys. 128 074506 (Pubitemid 351304958)
41. Ceriotti M, Parrinello M, Markland T E and Manolopoulos D E 2010 J. Chem. Phys. 133 124104
42. Fanourgakis G S, Markland T E and Manolopoulos D E 2009 J. Chem. Phys. 131 094102
43. Fischer H E, Palleau P and Feltin D 2000 Physica B 276-278 93 (Pubitemid 30587504)
44. Fischer H E, Cuello G J, Palleau P, Feltin D, Barnes A C, Badyal Y S and Simonson J M 2002 Appl. Phys. A 74 S160
45. Hughes D J and Harvey J A 1955 Neutron cross sections Report BNL 325 (Brookhaven: Brookhaven National Laboratory)
46. Yarnell J L, Katz M J, Wenzel R G and Koenig S H 1973 Phys. Rev. A 7 2130
47. Topping J 1972 Errors of Observation and Their Treatment (London: Chapman and Hall) p 91
48. Lorch E 1969 J. Phys. C: Solid State Phys. 2 229
49. Salmon P S 2006 J. Phys.: Condens. Matter 18 11443 (Pubitemid 46069773)
50. Kuhs W F and Lehmann M S 1986 Water Science Reviews 2 ed F Franks (Cambridge: Cambridge University Press) p 1
51. Floriano M A, Klug D D, Whalley E, Svensson E C, Sears V F and Hallman E D 1987 Nature 329 821
52. Cook R L, De Lucia F C and Helminger P 1974 J. Mol. Spectrosc. 53 62
53. Paesani F 2011 J. Phys. Chem. A 115 6861
54. Soper A K and Benmore C J 2008 Phys. Rev. Lett. 101 065502
55. Zeidler A 2009 Ordering in amorphous binary systems PhD Thesis University of Bath
56. Kuharski R A and Rossky P J 1985 J. Chem. Phys. 82 5164
57. Wallqvist A and Berne B J 1985 Chem. Phys. Lett. 117 214
58. Hernández de la Pea L and Kusalik P G 2004 J. Chem. Phys. 121 5992
59. Hernández de la Pea L and Kusalik P G 2006 J. Chem. Phys. 125 054512 (Pubitemid 44188421)
60. Soper A K 2005 Phys. Rev. B 72 104204 (Pubitemid 43022362)
61. Soper A K 2004 Pramana J. Phys. 63 41
62. Soper A K 2007 J. Phys.: Condens. Matter 19 335206 (Pubitemid 47168257)
63. Atkins P W 1998 Physical Chemistry 6th edn (Oxford: Oxford University Press)
64. Cui X, Mao S, Liu M, Yuan H and Du Y 2008 Langmuir 24 10771
65. Wang J, Román-Pérez G, Soler J M, Artacho E and Fernández-Serra M-V 2011 J. Chem. Phys. 134 024516
66. Fujara F, Wefing S and Kuhs W F 1988 J. Chem. Phys. 88 6801
67. Kuhs W F and Lehmann M S 1987 J. Physique Coll. 48 C1-3