Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

Journal of Chemical Physics

Volumn 138, Issue 5, 2013, Pages

  Imoto, Sho ^a   Xantheas, Sotiris S ^b   Saito, Shinji ^a,c  

^a GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; HYDROGEN BOND ACCEPTORS; HYDROGEN BOND NETWORKS; INDUCED DIPOLE MOMENTS; INFRARED SPECTRUM; IR INTENSITIES; IR SPECTRUM; LIQUID WATER; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR ORIGINS; PERMANENT DIPOLES; WATER PENTAMER;

CALCULATIONS; COMPUTER SIMULATION; DIPOLE MOMENT; ELECTRONIC STRUCTURE; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULES;

ICE;

ICE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

ELECTRONS; ICE; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; WATER;

MLCS; MLOWN;

EID: 84873653409     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4789951     Document Type: Article

References (51)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, 1969).
2. I. Ohmine and H. Tanaka, Chem. Rev. 93, 2545 (1993). 10.1021/cr00023a011
3. J. E. Bertie, H. J. Labbe, and E. Whalley, J. Chem. Phys. 50, 4501 (1969). 10.1063/1.1670922
4. B. Zelent, N. V. Nucci, and J. M. Vanderkooi, J. Phys. Chem. A 108, 11141 (2004). 10.1021/jp0475584
5. J. E. Bertie and Z. Lan, Appl. Spectrosc. 50, 1047 (1996). 10.1366/0003702963905385
6. J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. 125, 194521 (2006). 10.1063/1.2382895
7. J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. 125, 194522 (2006). 10.1063/1.2382896
8. J. B. Asbury, T. Steinel, K. Kwak, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer, J. Chem. Phys. 121, 12431 (2004). 10.1063/1.1818107
9. B. Auer, R. Kumar, J. R. Schmidt, and J. L. Skinner, Proc. Natl. Acad. Sci. U.S.A. 104, 14215 (2007). 10.1073/pnas.0701482104
10. D. Kraemer, M. L. Cowan, A. Paarmann, N. Huse, E. T. J. Nibbering, T. Elsaesser, and R. J. D. Miller, Proc. Natl. Acad. Sci. U.S.A. 105, 437 (2008). 10.1073/pnas.0705792105
11. F. Perakis and P. Hamm, Phys. Chem. Chem. Phys. 14, 6250 (2012). 10.1039/c2cp23710e
12. F. Mallamace, M. Broccio, C. Corsaro, A. Faraone, D. Majolino, V. Venuti, L. Liu, C. Y. Mou, and S. H. Chen, Proc. Natl. Acad. Sci. U.S.A. 104, 424 (2007). 10.1073/pnas.0607138104
13. S. Ashihara, N. Huse, A. Espagne, E. T. J. Nibbering, and T. Elsaesser, J. Phys. Chem. A 111, 743 (2007). 10.1021/jp0676538
14. J. Lindner, P. Vohringer, M. S. Pshenichnikov, D. Cringus, D. A. Wiersma, and M. Mostovoy, Chem. Phys. Lett. 421, 329 (2006). 10.1016/j.cplett.2006.01. 081
15. S. Ashihara, S. Fujioka, and K. Shibuya, Chem. Phys. Lett. 502, 57 (2011). 10.1016/j.cplett.2010.12.001
16. L. Piatkowski and H. J. Bakker, J. Chem. Phys. 135, 214509 (2011). 10.1063/1.3664866
17. P. Bodis, O. F. A. Larsen, and S. Woutersen, J. Phys. Chem. A 109, 5303 (2005). 10.1021/jp050409g
18. F. Ingrosso, R. Rey, T. Elsaesser, and J. T. Hynes, J. Phys. Chem. A 113, 6657 (2009). 10.1021/jp9022713
19. R. Rey, F. Ingrosso, T. Elsaesser, and J. T. Hynes, J. Phys. Chem. A 113, 8949 (2009). 10.1021/jp9036342
20. A. Bastida, J. Zúñiga, A. Requena, and B. Miguel, J. Chem. Phys. 131, 204505 (2009). 10.1063/1.3266834
21. A. Bastida, J. Zúñiga, A. Requena, and B. Miguel, J. Chem. Phys. 136, 234507 (2012). 10.1063/1.4729251
22. A. Kandratsenka, J. Schroeder, D. Schwarzer, and V. S. Vikhrenko, J. Chem. Phys. 130, 174507 (2009). 10.1063/1.3126781
23. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956). 10.1063/1.1742731
24. I. C. Baianu, N. Boden, D. Lightowlers, and M. Mortimer, Chem. Phys. Lett. 54, 169 (1978). 10.1016/0009-2614(78)85690-5
25. M. A. Floriano, D. D. Klug, E. Whalley, E. C. Svensson, V. F. Sears, and E. D. Hallman, Nature (London) 329, 821 (1987). 10.1038/329821a0
26. S. S. Xantheas, J. Chem. Phys. 102, 4505 (1995); 10.1063/1.469499
27. S. S. Xantheas and T. H. Dunning, J. Chem. Phys. 99, 8774 (1993). 10.1063/1.465599
28. Y. A. Mantz, F. M. Geiger, L. T. Molina, M. J. Molina, and B. L. Trout, J. Chem. Phys. 113, 10733 (2000). 10.1063/1.1323959
29. J. Jeon, A. E. Lefohn, and G. A. Voth, J. Chem. Phys. 118, 7504 (2003). 10.1063/1.1560934
30. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 124, 174504 (2006). 10.1063/1.2193151
31. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002); 10.1063/1.1447904
32. G. S. Fanourgakis and S. S. Xantheas, J. Phys. Chem. A 110, 4100 (2006). 10.1021/jp056477k
33. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299
34. S. Habershon, G. S. Fanourgakis, and D. E. Manolopoulos, J. Chem. Phys. 129, 074501 (2008). 10.1063/1.2968555
35. F. Paesani, S. S. Xantheas, and G. A. Voth, J. Phys. Chem. B 113, 13118 (2009). 10.1021/jp907648y
36. J. Liu, W. H. Miller, G. S. Fanourgakis, S. S. Xantheas, S. Imoto, and S. Saito, J. Chem. Phys. 135, 244503 (2011). 10.1063/1.3670960
37. F. Paesani, I. Satoru, and G. A. Voth, J. Chem. Phys. 127, 074506 (2007). 10.1063/1.2759484
38. F. Paesani and G. A. Voth, J. Phys. Chem. B 113, 5702 (2009). 10.1021/jp810590c
39. F. Paesani, S. Yoo, H. J. Bakker, and S. S. Xantheas, J. Phys. Chem. Lett. 1, 2316 (2010). 10.1021/jz100734w
40. S. Saito and I. Ohmine, J. Chem. Phys. 108, 240 (1998). 10.1063/1.475375
41. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
42. B. T. Thole, Chem. Phys. 59, 341 (1981). 10.1016/0301-0104(81)85176-2
43. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, 1991).
44. A. J. Stone, J. Chem. Theor. Comput. 1, 1128 (2005). 10.1021/ct050190+
45. A. J. Stone, Distributed multipole analysis of gaussian wavefunctions GDMA version 2.2, 2005.
46. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
47. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
48. M. Sharma, R. Resta, and R. Car, Phys. Rev. Lett. 95, 187401 (2005). 10.1103/PhysRevLett.95.187401
49. L. Shi, S. Gruenbaum, and J. L. Skinner, J. Phys. Chem. B 116, 13821 (2012). 10.1021/jp3059239
50. M. Cho, G. R. Fleming, S. Saito, I. Ohmine, and R. M. Stratt, J. Chem. Phys. 100, 6672 (1994). 10.1063/1.467027
51. W. Chen, M. Sharma, R. Resta, G. Galli, and R. Car, Phys. Rev. B 77, 245114 (2008). 10.1103/PhysRevB.77.245114