Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D 2O

Journal of Chemical Physics

Volumn 136, Issue 23, 2012, Pages

  Bastida, Adolfo ^a   Zúiga, José ^a   Requena, Alberto ^a   Miguel, Beatriz ^b  

^a UNIVERSITY OF MURCIA   (Spain)

^b TECHNICAL UNIVERSITY OF CARTAGENA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERATED WATER; EQUILIBRATION TIME; HYDROGEN BOND NETWORKS; KINETIC MECHANISM; QUANTUM TRANSITIONS; ROTATIONAL DEGREES OF FREEDOM; THEORETICAL RESULT; THERMALIZATION; TIME-SCALES; TRANSLATIONAL MOTIONS; VIBRATIONAL DEGREES OF FREEDOM; VIBRATIONAL ENERGY TRANSFER; VIBRATIONAL RELAXATION;

DEUTERIUM; ENERGY TRANSFER; HYDROGEN BONDS; LIQUIDS; MECHANICS; MOLECULES; QUANTUM INTERFERENCE DEVICES; QUANTUM THEORY; RELAXATION PROCESSES;

MOLECULAR DYNAMICS;

EID: 84863762132     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4729251     Document Type: Article

References (100)

1. H. J. Bakker, H. Nienhuys, G. Gallot, N. Lascoux, G. Gale, J. C. Leicknam, and S. Bratos, J. Chem. Phys. 116, 2592 (2002). 10.1063/1.1432687
2. A. J. Lock and H. J. Bakker, J. Chem. Phys. 117, 1708 (2002). 10.1063/1.1485966
3. R. Laenen, K. Simeonidis, and A. Laubereau, J. Phys. Chem. B 106, 408 (2002). 10.1021/jp011047p
4. A. Pakoulev, Z. Wang, and D. D. Dlott, Chem. Phys. Lett. 371, 594 (2003). 10.1016/S0009-2614(03)00314-2
5. Z. Wang, A. Pakoulev, Y. Pang, and D. D. Dlott, Chem. Phys. Lett. 378, 281 (2003). 10.1016/S0009-2614(03)01267-3
6. H. J. Bakker, A. J. Lock, and D. Madsen, Chem. Phys. Lett. 384, 236 (2004). 10.1016/j.cplett.2003.12.022
7. H. J. Bakker, A. J. Lock, and D. Madsen, Chem. Phys. Lett. 385, 329 (2004). 10.1016/j.cplett.2003.12.079
8. A. Pakoulev, Z. Wang, Y. Pang, and D. D. Dlott, Chem. Phys. Lett. 385, 332 (2004). 10.1016/j.cplett.2003.12.078
9. E. T. J. Nibbering and T. Elsaesser, Chem. Rev. 104, 1887 (2004). 10.1021/cr020694p
10. R. Rey, K. B. Moller, and J. T. Hynes, Chem. Rev. 104, 1915 (2004). 10.1021/cr020675f
11. Z. Wang, Y. Yoonsoo, and D. D. Dlott, Chem. Phys. Lett. 397, 40 (2004). 10.1016/j.cplett.2004.08.073
12. T. Steinel, J. B. Asbury, J. Zheng, and M. D. Fayer, J. Phys. Chem. A 108, 10957 (2004). 10.1021/jp046711r
13. 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
14. Z. Wang, A. Pakoulev, Y. Yoonsoo, and D. D. Dlott, J. Phys. Chem. 108, 9054 (2004). 10.1021/jp048545t
15. J. J. Loparo, C. J. Fecko, J. D. Evans, S. T. Roberts, and A. Tokmakoff, Phys. Rev. B 70, 180201 (2004). 10.1103/PhysRevB.70.180201
16. O. F. A. Larsen and S. Woutersen, J. Chem. Phys. 121, 2351 (2004). 10.1063//1.1839175
17. P. Bodis, O. F. A. Larsen, and S. Woutersen, J. Phys. Chem. A 109, 5303 (2005). 10.1021/jp050409g
18. N. Huse, S. Ashihara, E. T. J. Nibbering, and T. Elsaesser, Chem. Phys. Lett. 404, 389 (2005). 10.1016/j.cplett.2005.02.007
19. C. J. Fecko, J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. 122, 054506 (2005). 10.1063/1.1839179
20. M. L. Cowan, B. D. Bruner, N. Huse, J. R. Dwyer, B. Chugh, E. T. J. Nibbering, T. Elsaeser, and R. J. D. Miller, Nature (London) 434, 199 (2005). 10.1038/nature03383
21. A. M. Dokter, S. Woutersen, and H. J. Bakker, Phys. Rev. Lett. 94, 178301 (2005). 10.1103/PhysRevLett.94.178301
22. D. Schwarzer, J. Lindner, and P. Vöhringer, J. Chem. Phys. 123, 161105 (2005). 10.1063/1.2110087
23. D. Schwarzer, J. Lindner, and P. Vöhringer, J. Phys. Chem. A 110, 2858 (2006). 10.1021/jp0530350
24. S. Ashihara, N. Huse, A. Espagne, E. T. J. Nibbering, and T. Elsaesser, Chem. Phys. Lett. 424, 66 (2006). 10.1016/j.cplett.2006.04.051
25. J. Lindner, P. Vöhringer, M. S. Pshenichnikow, D. Cringus, D. A. Wiersma, and M. Mostovoy, Chem. Phys. Lett. 421, 329 (2006). 10.1016/j.cplett.2006.01.081
26. J. Lindner, D. Cringus, M. S. Pshenichnikow, and P. Vöhringer, Chem. Phys. 341, 326 (2007). 10.1016/j.chemphys.2007.07.051
27. S. Ashihara, N. Huse, A. Espagne, E. T. J. Nibbering, and T. Elsaesser, J. Phys. Chem. A 111, 743 (2007). 10.1021/jp0676538
28. Z. Wang, Y. Pang, and D. D. Dlott, J. Phys. Chem. A 111, 3196 (2007). 10.1021/jp069027g
29. T. Schäfer, J. Lindner, P. Vöhringer, and D. Schwarzer, J. Chem. Phys. 130, 224502 (2009). 10.1063/1.3151673
30. K. Tielrooij, C. Petersen, Y. Rezus, and H. Bakker, Chem. Phys. Lett. 471, 71 (2009). 10.1016/j.cplett.2009.02.003
31. R. Nicodemus, K. Ramasesha, S. Roberts, and A. Tokmakoff, J. Phys. Chem. Lett. 1, 1068 (2010). 10.1021/jz100138z
32. S. Ashihara, S. Fujioka, and K. Shibuya, Chem. Phys. Lett. 502, 57 (2011). 10.1016/j.cplett.2010.12.001
33. J. Deak, S. T. Rhea, L. K. Iwaki, and D. D. Dlott, J. Phys. Chem. A 104, 4866 (2000). 10.1021/jp994492h
34. F. Ingrosso, R. Rey, T. Elsaesser, and J. T. Hynes, J. Phys. Chem. A 113, 6657 (2009). 10.1021/jp9022713
35. H. K. Nienhuys, S. Woutersen, R. A. van Santen, and H. J. Bakker, J. Chem. Phys. 111, 1494 (1999). 10.1063/1.479408
36. R. Rey and T. Hynes, J. Chem. Phys. 104, 2356 (1996). 10.1063/1.470931
37. C. P. Lawrence and J. L. Skinner, J. Chem. Phys. 117, 5827 (2002). 10.1063/1.1502248
38. A. Piryatinsky, C. P. Lawrence, and J. L. Skinner, J. Chem. Phys. 119, 1623 (2003). 10.1063/1.1582173
39. A. Piryatinsky, C. P. Lawrence, and J. L. Skinner, J. Chem. Phys. 119, 3840 (2003). 10.1063/1.1591178
40. H. Dong and R. A. Wheeler, Chem. Phys. Lett. 413, 176 (2005). 10.1016/j.cplett.2005.07.063
41. G. Tian, Chem. Phys. 328, 216 (2006). 10.1016/j.chemphys.2006.06.029
42. G. Tian, Chinese J. Chem. Phys. 20, 541 (2007). 10.1088/1674-0068/20/05/ 541-546
43. R. Rey, F. Ingrosso, T. Elsaesser, and J. T. Hynes, J. Phys. Chem. A 113, 8489 (2009). 10.1021/jp9036342
44. A. Kandratsenka, J. Schroeder, D. Schwarzer, and V. S. Vikhrenko, J. Chem. Phys. 130, 174507 (2009). 10.1063/1.3126781
45. A. Bastida, J. Zúiga, A. Requena, and B. Miguel, J. Chem. Phys. 131, 204505 (2009). 10.1063/1.3266834
46. A. Bastida, J. Zúiga, A. Requena, and B. Miguel, J. Chem. Phys. 129, 154501 (2008). 10.1063/1.2992617
47. A. Bastida, M. A. Soler, J. Zúiga, A. Requena, and B. Miguel, Chem. Phys. 358, 57 (2009). 10.1016/j.chemphys.2008.12.024
48. N. Makri, Annu. Rev. Phys. Chem. 50, 167 (1999). 10.1146/annurev. physchem.50.1.167
49. J. C. Tully, Faraday Discuss. 110, 1 (1998). 10.1039/a801824c
50. M. D. Hack and D. G. Truhlar, J. Phys. Chem. A 104, 7917 (2000). 10.1021/jp001629r
51. J. C. Tully, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by, D. L. Thompson, (World Scientific, 1998), pp. 34-72.
52. S. Okazaki, Adv. Chem. Phys. 118, 191 (2001). 10.1002/9780470141786.ch4
53. K. Drukker, J. Comput. Phys. 153, 225 (1999). 10.1006/jcph.1999.6287
54. G. Worth, and M. Robb, in The Role of Degenerate States in Chemistry: A Special Volume of Advances in Chemical Physics, edited by, M. Baer, and, G. Billing, (Wiley, 2002), pp. 355-431.
55. F. Mauri, R. Car, and E. Tosatti, Europhys. Lett. 24, 431 (1993). 10.1209/0295-5075/24/6/001
56. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997). 10.1063/1.474288
57. T. Terashima, M. Shiga, and S. Okazaki, J. Chem. Phys. 114, 5663 (2001). 10.1063/1.1354188
58. G. Käb, Phys. Rev. E 66, 046117 (2002). 10.1103/PhysRevE.66.046117
59. A. A. Neufeld, D. Schwarzer, J. Schroeder, and J. Troe, J. Chem. Phys. 119, 2502 (2003). 10.1063/1.1587125
60. G. Käb, J. Phys. Chem. A 108, 8866 (2004). 10.1021/jp048891a
61. P. V. Parandekar and J. C. Tully, J. Chem. Phys. 122, 094102 (2005). 10.1063/1.1856460
62. M. Sato and S. Okazaki, J. Chem. Phys. 123, 124508 (2005). 10.1063/1.1953533
63. A. Bastida, C. Cruz, J. Zúiga, A. Requena, and B. Miguel, Chem. Phys. Lett. 417, 53 (2006). 10.1016/j.cplett.2005.10.008
64. G. Käb, J. Phys. Chem. A 110, 3197 (2006). 10.1021/jp054577k
65. P. V. Parandekar and J. C. Tully, J. Chem. Theory Comput. 2, 229 (2006). 10.1021/ct050213k
66. D. W. Oxtoby, Adv. Chem. Phys. 47, 487 (1981). 10.1002/9780470142660.ch14
67. S. A. Egorov and J. L. Skinner, Chem. Phys. Lett. 293, 469 (1998). 10.1016/S0009-2614(98)00807-0
68. S. A. Egorov, K. F. Everitt, and J. L. Skinner, J. Phys. Chem. A 103, 9494 (1999). 10.1021/jp9919314
69. S. A. Egorov, E. Rabani, and B. J. Berne, J. Phys. Chem. B 103, 10978 (1999). 10.1021/jp9921349
70. P. Schofield, Phys. Rev. Lett. 4, 239 (1960). 10.1103/PhysRevLett.4.239
71. P. A. Egelstaff, Adv. Phys. 11, 203 (1962). 10.1080/00018736200101282
72. A. Bastida, C. Cruz, J. Zúiga, A. Requena, and B. Miguel, J. Chem. Phys. 126, 014503 (2007). 10.1063/1.2404676
73. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
74. S. Hammes-Schiffer and J. Tully, J. Chem. Phys. 101, 4657 (1994). 10.1063/1.467455
75. A. Bastida, J. Zúiga, A. Requena, I. Sola, N. Halberstadt, and J. A. Beswick, Chem. Phys. Lett. 280, 185 (1997). 10.1016/S0009-2614(97)01124-X
76. S. Hammes-Schiffer and S. R. Billeter, Int. Rev. Phys. Chem. 20, 591 (2001). 10.1080/01442350110067402
77. J. C. Tully, Int. J. Quantum Chem., Quantum Chem. Symp. 25, 299 (1991). 10.1002/qua.560400830
78. M. F. Herman, J. Chem. Phys. 81, 754 (1984). 10.1063/1.447708
79. A. Bastida, J. Zúiga, A. Requena, N. Halberstadt, and J. A. Beswick, J. Chem. Phys. 109, 6320 (1998). 10.1063/1.477274
80. S. Fernández-Alberti, N. Halberstadt, J. A. Beswick, A. Bastida, J. Zúiga, and A. Requena, J. Chem. Phys. 111, 239 (1999). 10.1063/1.479269
81. A. Bastida, B. Miguel, J. Zúiga, A. Requena, N. Halberstadt, and K. Janda, J. Chem. Phys. 111, 4577 (1999). 10.1063/1.479219
82. B. Miguel, A. Bastida, J. Zúiga, A. Requena, and N. Halberstadt, J. Chem. Phys. 113, 10130 (2000). 10.1063/1.1323506
83. C. Eckart, Phys. Rev. 47, 552 (1935). 10.1103/PhysRev.47.552
84. J. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
85. E. B. Wilson, J. Decius, and P. Cross, Molecular Vibrations (Dover, New York, 1980).
86. P. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy (NCR, Ottawa, 1998).
87. J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
88. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986). 10.1021/ar00127a002
89. R. Gerber and M. Ratner, Adv. Chem. Phys. 70, 97 (1988). 10.1002/9780470141199.ch4
90. D. M. Ferguson, J. Comp. Chem. 16, 501 (1995). 10.1002/jcc.540160413
91. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
92. J. R. Schmidt, S. T. Roberts, J. J. Loparo, A. Tokmakoff, M. D. Fayer, and J. L. Skinner, Chem. Phys. Lett. 341, 143 (2007). 10.1016/j.chemphys.2007. 06.043
93. M. Falk and T. A. Ford, Can. J. Chem. 44, 1699 (1966). 10.1139/v66-255
94. B. M. Auer and J. L. Skinner, J. Chem. Phys. 127, 104105 (2007). 10.1063/1.2766943
95. M. P. Allen and D. J. Tildesley (Oxford Science, Oxford, 1987).
96. M. Svanberg, Mol. Phys. 92, 1085 (1997). 10.1080/002689797169727
97. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984). 10.1063/1.448118
98. Y. Wu, H. L. Tepper, and G. A. Voth, J. Chem. Phys. 124, 024503 (2006). 10.1063/1.2136877
99. R. Kumar, J. R. Schmidt, and J. L. Skinner, J. Chem. Phys. 126, 204107 (2007). 10.1063/1.2742385
100. J. B. Asbury, T. Steinel, C. Stromberg, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer, J. Phys. Chem. A 108, 1107 (2004). 10.1021/jp036266k