Theoretical study of the temperature dependence of the vibrational relaxation of the H2O bend fundamental in liquid water and the subsequent distortion of the hydrogen bond network

Journal of Physical Chemistry B

Volumn 118, Issue 31, 2014, Pages 9427-9437

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

^a TECHNICAL UNIVERSITY OF CARTAGENA   (Spain)

^b UNIVERSITY OF MURCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); ENERGY TRANSFER; HYDROGEN BONDS; MECHANICS; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; RELAXATION PROCESSES; ROTATIONAL FLOW; TEMPERATURE DISTRIBUTION;

HYDROGEN BOND NETWORKS; RELAXATION DYNAMICS; RELAXATION MECHANISM; ROTATIONAL DEGREES OF FREEDOM; TEMPERATURE DEPENDENCE; TRANSLATIONAL MOTIONS; VIBRATIONAL ENERGY TRANSFER; VIBRATIONAL RELAXATION;

LIQUIDS;

EID: 84905722942     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp5058447     Document Type: Article

References (60)

1. Woutersen, S.; Emmerichs, U.; Nienhuys, H.; Bakker, H. J. Anomalous temperature dependence of vibrational lifetimes in water and ice Phys. Rev. Lett. 1998, 81, 1106-1109
2. Nienhuys, H. K.; Woutersen, S.; van Santen, R. A.; Bakker, H. J. Mechanism for vibrational relaxation in water investigated by femtosecond infrared spectroscopy J. Chem. Phys. 1999, 111, 1494-1500
3. 2O J. Chem. Phys. 2002, 117, 1708-1713
4. Schwarzer, D.; Lindner, J.; Vöhringer, P. Energy relaxation versus spectral diffusion on the OH-stretching vibration of HOD in liquid-to- supercritical deuterated water J. Chem. Phys. 2005, 123, 161105 1-4
5. 2O J. Phys. Chem. A 2006, 110, 2858-2867
6. Kandratsenka, A.; Schwarzer, D.; Vöhringer, P. Relating linear vibrational spectroscopy to condensed-phase hydrogen-bonded structures: Liquid-to-supercritical water J. Chem. Phys. 2008, 128, 244510 1-6
7. 2O at different temperatures: Comparison of first and second order correlation functions Chem. Phys. Lett. 2009, 471, 71-74
8. 2O J. Chem. Phys. 2009, 130, 224502 1-8
9. Nicodemus, R.; Ramasesha, K.; Roberts, S.; Tokmakoff, A. Hydrogen bond rearrangements in water probed with temperature-dependent 2D IR J. Phys. Chem. Lett. 2010, 1, 1068-1072
10. Nicodemus, R.; Corcelli, S.; Skinner, J.; Tokmakoff, A. Collective hydrogen bond reorganization in water studied with temperature-dependent ultrafast infrared spectroscopy J. Phys. Chem. B 2011, 115, 5604-5616
11. 2O Chem. Phys. Lett. 2011, 502, 57-62
12. 2O J. Chem. Phys. 1996, 104, 2356-2368
13. 2O. VII: Temperature and frecuency ependence of the OH strectch lifetime J. Chem. Phys. 2003, 119, 3840-3848
14. 2O Chem. Phys. Lett. 2005, 404, 389-393
15. 2O Chem. Phys. Lett. 2006, 424, 66-70
16. Lindner, J.; Vöhringer, P.; Pshenichnikow, M. S.; Cringus, D.; Wiersma, D. A.; Mostovoy, M. Vibrational relaxation of pure liquid water Chem. Phys. Lett. 2006, 421, 329-333
17. Lindner, J.; Cringus, D.; Pshenichnikow, M. S.; Vöhringer, P. Anharmonic bend-stretch coupling in neat liquid water Chem. Phys. 2007, 341, 326-335
18. Ingrosso, F.; Rey, R.; Elsaesser, T.; Hynes, J. T. Ultrafast energy transfer from the Intramolecular bending vibration to libration in liquid water J. Phys. Chem. A 2009, 113, 6657-6665
19. 2O bend vibrational relaxation in liquid water J. Phys. Chem. A 2009, 113, 8489-8962
20. Bastida, A.; Zúñiga, J.; Requena, A.; Miguel, B. Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water J. Chem. Phys. 2009, 131, 204505 1-11
21. 2O Nature 2005, 434, 199-202
22. 2O Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 437-442
23. Laage, D.; Hynes, T. On the molecular mechanism of water reorientation J. Phys. Chem. B 2008, 112, 14230-14242
24. Paesani, F. Temperature-dependent infrared spectroscopy of water from a first-principles approach J. Phys. Chem. A 2011, 115, 6861-6871
25. Rey, R.; Hynes, J. T. Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation Phys. Chem. Chem. Phys. 2012, 14, 6332-6342
26. Tully, J. C. Molecular dynamics with electronic transitions J. Chem. Phys. 1990, 93, 1061-1071
27. Hames-Schiffer, S.; Tully, J. C. Proton transfer in solution: Molecular dynamics with quantum transitions J. Chem. Phys. 1994, 101, 4657-4667
28. Bastida, A.; Zúñiga, J.; Requena, A.; Sola, I.; Halberstadt, N.; Beswick, J. A. Application of trajectory surface hopping to vibrational predissociation Chem. Phys. Lett. 1997, 280, 185-188
29. 2 cluster. A molecular dynamics with quatum transitions study J. Chem. Phys. 1998, 109, 6320-6328
30. 2 in liquid xenon using the collective probabilities algorithm J. Chem. Phys. 2004, 121, 10611-10622
31. 2O solution J. Phys. Chem. B 2012, 116, 2969-2980
32. 2O J. Chem. Phys. 2012, 136, 234507 1-11
33. 2: A molecular dynamics with quantum jumps calculation Chem. Phys. 1999, 240, 229-239
34. n (n = 2, 3) J. Chem. Phys. 1999, 111, 4577-4588
35. Makri, N. Time-dependent quantum methods for large systems Annu. Rev. Phys. Chem. 1999, 50, 167-191
36. Tully, J. C. Mixed quantum-classical dynamics Faraday Discuss. 1998, 110, 407-419
37. Hack, M. D.; Truhlar, D. G. Nonadiabatic trajectories at an exhibition J. Phys. Chem. A 2000, 104, 7917-7926
38. Tully, J. C. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Ed.; World Scientific: Singapore, 1998; pp 34-72.
39. Okazaki, S. Dynamical approach to vibrational relaxation Adv. Chem. Phys. 2001, 118, 191-270
40. Hammes-Schiffer, S.; Billeter, S. R. Hybrid approach for the dynamical simulation of proton and hybride transfer in solution and proteins Int. Rev. Phys. Chem. 2001, 20, 591-616
41. Drukker, K. Basics of surface hopping in mixed quantum/classical simulations J. Comput. Phys. 1999, 153, 225-272
42. Worth, G.; Robb, M. In The Role of Degenerate States in Chemistry: A Special Volume of Advances in Chemical Physics; Baer, M.; Billing, G., Eds.; John Wiley and Sons, Inc.: New York, 2002; pp 355-431.
43. Bastida, A.; Zúñiga, J.; Requena, A.; Miguel, B. Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections J. Chem. Phys. 2008, 129, 154501 1-10
44. Tully, J. C. Nonadiabatic molecular dynamics Int. J. Quantum Chem., Quantum Chem. Symp. 1991, S25, 299-309
45. Herman, M. F. Nonadiabatic semiclassical scattering. I. Analysis of generalized surface hopping procedures J. Chem. Phys. 1984, 81, 754-763
46. Deak, J.; Rhea, S. T.; Iwaki, L. K.; Dlott, D. D. Vibrational energy relaxation and spectral diffusion in water and deuterated water J. Phys. Chem. A 2000, 104, 4866-4875
47. Ferguson, D. M. Parametrization and evaluation of a flexible water model J. Comput. Chem. 1995, 16, 501-511
48. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials J. Phys. Chem. 1987, 91, 6269-6271
49. Schmidt, J. R.; Roberts, S. T.; Loparo, J. J.; Tokmakoff, A.; Fayer, M. D.; Skinner, J. L. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments? Chem. Phys. Lett. 2007, 341, 143-157
50. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Science Publications: Oxford, 1987.
51. Svanberg, M. An improved leap-frog rotational algorithm Mol. Phys. 1997, 92, 1085-1088
52. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684-3690
53. Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen bonding definitions and dynamics in liquid water J. Chem. Phys. 2007, 126, 204107 1-12
54. Wu, Y.; Tepper, H. L.; Voth, G. A. Flexible simple point-charge water model with improved liquid-state properties J. Chem. Phys. 2006, 124, 024503 1-12
55. L bands from liquid water J. Chem. Phys. 1988, 92, 2433-2438
56. Falk, M. Frequencies of H-O-H, H-O-D and D-O-D bending fundamentals in liquid water J. Raman Spectrosc. 1990, 21, 563-567
57. 2 J. Chem. Phys. 1971, 55, 562-571
58. Jasper, A. W.; Hack, M. D.; Truhlar, D. G. The treatment of classicaly forbidden electronic transitions in semiclassical trajectory surface hopping calculations J. Chem. Phys. 2001, 115, 1804-1816
59. Ashihara, S.; Huse, N.; Espagne, A.; Nibbering, E. T. J.; Elsaesser, T. Ultrafast structural dynamics of water induced by dissipation of vibrational energy J. Phys. Chem. A 2007, 111, 743-746
60. Haynes, W. M., Ed.; CRC Handbook of Chemistry and Physics, 91 st ed.; CRC Press: Boca Raton, FL, 2010.