Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics

Journal of Physical Chemistry B

Volumn 120, Issue 33, 2016, Pages 8539-8546

  Straight, Shelby C ^a   Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE MOMENT; HYDROGEN BONDS; SPECTROSCOPY;

DIPOLE MOMENT SURFACES; HYDROGEN BOND DYNAMICS; HYDROGEN BOND NETWORKS; INDUCTION CONTRIBUTION; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR CONFIGURATION; QUALITATIVE DIFFERENCES; STRETCHING FREQUENCY;

MOLECULAR DYNAMICS;

EID: 84984659029     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.6b02366     Document Type: Article

References (67)

1. Tanimura, Y.; Mukamel, S. Two-Dimensional Femtosecond Vibrational Spectroscopy of Liquids J. Chem. Phys. 1993, 99 (12) 9496-9511 10.1063/1.465484
2. Bakker, H. J.; Skinner, J. L. Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water Chem. Rev. 2010, 110 (3) 1498-1517 10.1021/cr9001879
3. Fayer, M. D.; Levinger, N. E. Analysis of Water in Confined Geometries and at Interfaces Annu. Rev. Anal. Chem. 2010, 3 (1) 89-107 10.1146/annurev-anchem-070109-103410
4. Rubtsova, N. I.; Rubtsov, I. V. Vibrational Energy Transport in Molecules Studied by Relaxation-Assisted Two-Dimensional Infrared Spectroscopy Annu. Rev. Phys. Chem. 2015, 66 (1) 717-738 10.1146/annurev-physchem-040214-121337
5. Blank, D. A.; Kaufman, L. J.; Fleming, G. R. Fifth-Order Two-Dimensional Raman Spectra of CS2 Are Dominated by Third-Order Cascades J. Chem. Phys. 1999, 111 (7) 3105-3114 10.1063/1.479591
6. Golonzka, O.; Demirdöven, N.; Tokmakoff, A. Ultrafast Phenomena XII; Springer: Berlin, Heidelberg, 2001; Vol. 66, pp 516-518.
7. Fayer, M. D. Dynamics of Liquids, Molecules, and Proteins Measured with Ultrafast 2D IR Vibrational Echo Chemical Exchange Spectroscopy Annu. Rev. Phys. Chem. 2009, 60 (1) 21-38 10.1146/annurev-physchem-073108-112712
8. Frostig, H.; Bayer, T.; Dudovich, N.; Eldar, Y. C.; Silberberg, Y. Single-Beam Spectrally Controlled Two-Dimensional Raman Spectroscopy Nat. Photonics 2015, 9 (5) 339-343 10.1038/nphoton.2015.64
9. Hamm, P.; Savolainen, J. Two-Dimensional-Raman-Terahertz Spectroscopy of Water: Theory J. Chem. Phys. 2012, 136 (9) 094516 10.1063/1.3691601
10. Hamm, P. 2D-Raman-THz Spectroscopy: A Sensitive Test of Polarizable Water Models J. Chem. Phys. 2014, 141 (18) 184201 10.1063/1.4901216
11. Savolainen, J.; Ahmed, S.; Hamm, P. Two-Dimensional Raman-Terahertz Spectroscopy of Water Proc. Natl. Acad. Sci. U. S. A. 2013, 110 (51) 20402-20407 10.1073/pnas.1317459110
12. Franks, F. Water: A Comprehensive Treatise, Vol. 2; Springer: New York, 1972.
13. Woutersen, S.; Emmerichs, U.; Bakker, H. J. Femtosecond Mid-IR Pump-Probe Spectroscopy of Liquid Water: Evidence for a Two-Component Structure Science 1997, 278 (5338) 658-660 10.1126/science.278.5338.658
14. Roberts, S. T.; Ramasesha, K.; Tokmakoff, A. Structural Rearrangements in Water Viewed Through Two-Dimensional Infrared Spectroscopy Acc. Chem. Res. 2009, 42 (9) 1239-1249 10.1021/ar900088g
15. Cho, M. Coherent Two-Dimensional Optical Spectroscopy Chem. Rev. 2008, 108 (4) 1331-1418 10.1021/cr078377b
16. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Science 2003, 301 (5640) 1698-1702 10.1126/science.1087251
17. Eaves, J. D.; Loparo, J. J.; Fecko, C. J.; Roberts, S. T.; Tokmakoff, A.; Geissler, P. L. Hydrogen Bonds in Liquid Water Are Broken Only Fleetingly Proc. Natl. Acad. Sci. U. S. A. 2005, 102 (37) 13019-13022 10.1073/pnas.0505125102
18. Asbury, J. B.; Steinel, T.; Stromberg, C.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Water Dynamics:Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations J. Phys. Chem. A 2004, 108 (7) 1107-1119 10.1021/jp036266k
19. Ni, Y.; Skinner, J. L. IR and SFG Vibrational Spectroscopy of the Water Bend in the Bulk Liquid and at the Liquid-Vapor Interface, Respectively J. Chem. Phys. 2015, 143 (1) 014502 10.1063/1.4923462
20. Medders, G. R.; Paesani, F. Infrared and Raman Spectroscopy of Liquid Water through ″First-Principles″ Many-Body Molecular Dynamics J. Chem. Theory Comput. 2015, 11 (3) 1145-1154 10.1021/ct501131j
21. Medders, G. R.; Paesani, F. On the Interplay of the Potential Energy and Dipole Moment Surfaces in Controlling the Infrared Activity of Liquid Water J. Chem. Phys. 2015, 142 (21) 212411 10.1063/1.4916629
22. Ojha, D.; Chandra, A. Ultrafast Vibrational Echo Spectroscopy of Liquid Water from First-Principles Simulations J. Phys. Chem. B 2015, 119 (34) 11215-11228 10.1021/acs.jpcb.5b03109
23. Babin, V.; Leforestier, C.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient J. Chem. Theory Comput. 2013, 9 (12) 5395-5403 10.1021/ct400863t
24. Babin, V.; Medders, G. R.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters J. Chem. Theory Comput. 2014, 10 (4) 1599-1607 10.1021/ct500079y
25. Medders, G. R.; Babin, V.; Paesani, F. Development of a ″First-Principles″ Water Potential with Flexible Monomers. III. Liquid Phase Properties J. Chem. Theory Comput. 2014, 10 (8) 2906-2910 10.1021/ct5004115
26. Medders, G. R.; Goetz, A. W.; Morales, M. A.; Bajaj, P.; Paesani, F. On the Representation of Many-Body Interactions in Water J. Chem. Phys. 2015, 143 (10) 104102 10.1063/1.4930194
27. Medders, G. R.; Paesani, F. Many-Body Convergence of the Electrostatic Properties of Water J. Chem. Theory Comput. 2013, 9 (11) 4844-4852 10.1021/ct400696d
28. Voth, G. A. Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics Adv. Chem. Phys. 1996, 93, 135-218 10.1002/9780470141526.ch4
29. Rossi, M.; Liu, H.; Paesani, F.; Bowman, J.; Ceriotti, M. Communication: On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase J. Chem. Phys. 2014, 141 (18) 181101 10.1063/1.4901214
30. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.
31. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: New York, 1995.
32. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. Pronounced Non-Condon Effects in the Ultrafast Infrared Spectroscopy of Water J. Chem. Phys. 2005, 123 (4) 044513 10.1063/1.1961472
33. Hanna, G.; Geva, E. Computational Study of the One and Two Dimensional Infrared Spectra of a Vibrational Mode Strongly Coupled to Its Environment: Beyond the Cumulant and Condon Approximations J. Phys. Chem. B 2008, 112 (41) 12991-13004 10.1021/jp804120v
34. Maekawa, H.; Ohta, K.; Tominaga, K. Vibrational Dynamics in Liquids Studied by Non-Linear Infrared Spectroscopy Res. Chem. Intermed. 2005, 31 (7-8) 703-716 10.1163/1568567054909069
35. Moilanen, D. E.; Wong, D.; Rosenfeld, D. E.; Fenn, E. E.; Fayer, M. D. Ion-Water Hydrogen-Bond Switching Observed with 2D IR Vibrational Echo Chemical Exchange Spectroscopy Proc. Natl. Acad. Sci. U. S. A. 2009, 106 (2) 375-380 10.1073/pnas.0811489106
36. Piryatinski, A.; Skinner, J. L. Determining Vibrational Solvation-Correlation Functions from Three-Pulse Infrared Photon Echoes J. Phys. Chem. B 2002, 106 (33) 8055-8063 10.1021/jp0202542
37. Piryatinski, A.; Lawrence, C. P.; Skinner, J. L. Vibrational Spectroscopy of HOD in Liquid D2O. V. Infrared Three-Pulse Photon Echoes J. Chem. Phys. 2003, 118 (21) 9672-9679 10.1063/1.1569474
38. Cho, M. H.; Yu, J. Y.; Joo, T. H.; Nagasawa, Y.; Passino, S. A.; Fleming, G. R. The Integrated Photon Echo and Solvation Dynamics J. Phys. Chem. 1996, 100 (29) 11944-11953 10.1021/jp9601983
39. Cho, M. H.; Fleming, G. R. The Integrated Photon Echo and Solvation Dynamics. II. Peak Shifts and Two-Dimensional Photon Echo of a Coupled Chromophore System J. Chem. Phys. 2005, 123 (11) 114506 10.1063/1.1955444
40. Paesani, F.; Xantheas, S. S.; Voth, G. A. Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field J. Phys. Chem. B 2009, 113 (39) 13118-13130 10.1021/jp907648y
41. Burnham, C. J.; Anick, D. J.; Mankoo, P. K.; Reiter, G. F. The Vibrational Proton Potential in Bulk Liquid Water and Ice J. Chem. Phys. 2008, 128 (15) 154519 10.1063/1.2895750
42. Liu, J.; Miller, W. H.; Paesani, F.; Zhang, W.; Case, D. A. Quantum Dynamical Dffects in Liquid Water: A Semiclassical Study on the Diffusion and the Infrared Absorption Spectrum J. Chem. Phys. 2009, 131 (16) 164509 10.1063/1.3254372
43. Sakurai, A.; Tanimura, Y. Does ℏ Play a Role in Multidimensional Spectroscopy? Reduced Hierarchy Equations of Motion Approach to Molecular Vibrations J. Phys. Chem. A 2011, 115 (16) 4009-4022 10.1021/jp1095618
44. Vinaykin, M.; Benderskii, A. V. Vibrational Sum-Frequency Spectrum of the Water Bend at the Air/Water Interface J. Phys. Chem. Lett. 2012, 3 (22) 3348-3352 10.1021/jz3014776
45. Nagata, Y.; Hsieh, C.-S.; Hasegawa, T.; Voll, J.; Backus, E. H. G.; Bonn, M. Water Bending Mode at the Water-Vapor Interface Probed by Sum-Frequency Generation Spectroscopy: A Combined Molecular Dynamics Simulation and Experimental Study J. Phys. Chem. Lett. 2013, 4 (11) 1872-1877 10.1021/jz400683v
46. Hare, D. E.; Sorensen, C. M. Interoscillator Coupling Effects on the OH Stretching Band of Liquid Water J. Chem. Phys. 1992, 96 (1) 13-22 10.1063/1.462852
47. Perchard, J. P. Anharmonicity and Hydrogen Bonding. III. Analysis of the Near Infrared Spectrum of Water Trapped in Argon Matrix Chem. Phys. 2001, 273 (2-3) 217-233 10.1016/S0301-0104(01)00496-7
48. Van Thiel, M.; Becker, E. D.; Pimentel, G. C. Infrared Studies of Hydrogen Bonding of Water by the Matrix Isolation Technique J. Chem. Phys. 1957, 27 (2) 486 10.1063/1.1743753
49. Besnard, M.; Danten, Y.; Tassaing, T. Dynamics of Solitary Water in Benzene and Hexafluorobenzene: An Infrared and Raman Study J. Chem. Phys. 2000, 113 (9) 3741 10.1063/1.1287596
50. Corcelli, S. A.; Skinner, J. L. Infrared and Raman Line Shapes of Dilute HOD in Liquid H2O and D2O from 10 to 90 °C J. Phys. Chem. A 2005, 109 (28) 6154-6165 10.1021/jp0506540
51. Paesani, F. Hydrogen Bond Dynamics in Heavy Water Studied with Quantum Dynamical Simulations Phys. Chem. Chem. Phys. 2011, 13 (44) 19865-19875 10.1039/c1cp21863h
52. Kato, T.; Tanimura, Y. Vibrational Spectroscopy of a Harmonic Oscillator System Nonlinearly Coupled to a Heat Bath J. Chem. Phys. 2002, 117 (13) 6221-6234 10.1063/1.1503778
53. Tanimura, Y.; Steffen, T. Two-Dimensional Spectroscopy for Harmonic Vibrational Modes with Nonlinear System-Bath Interactions. II. Gaussian-Markovian Case J. Phys. Soc. Jpn. 2000, 69 (12) 4095-4106 10.1143/JPSJ.69.4095
54. Steffen, T.; Tanimura, Y. Two-Dimensional Spectroscopy for Harmonic Vibrational Modes with Nonlinear System-Bath Interactions. I. Gaussian-White Case J. Phys. Soc. Jpn. 2000, 69 (9) 3115-3132 10.1143/JPSJ.69.3115
55. Mukamel, S.; Tanimura, Y.; Hamm, P. Coherent Multidimensional Optical Spectroscopy Acc. Chem. Res. 2009, 42 (9) 1207-1209 10.1021/ar900227m
56. De Marco, L.; Ramasesha, K.; Tokmakoff, A. Experimental Evidence of Fermi Resonances in Isotopically Dilute Water from Ultrafast Broadband IR Spectroscopy J. Phys. Chem. B 2013, 117 (49) 15319-15327 10.1021/jp4034613
57. Asbury, J. B.; Steinel, T.; Kwak, K.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Dynamics of Water Probed with Vibrational Echo Correlation Spectroscopy J. Chem. Phys. 2004, 121 (24) 12431-12446 10.1063/1.1818107
58. Roberts, S. T.; Loparo, J. J.; Tokmakoff, A. Characterization of Spectral Diffusion from Two-Dimensional Line Shapes J. Chem. Phys. 2006, 125 (8) 084502 10.1063/1.2232271
59. Kwac, K.; Cho, M. Molecular Dynamics Simulation Study of N-Methylacetamide in Water. II. Two-Dimensional Infrared Pump-Probe Spectra J. Chem. Phys. 2003, 119 (4) 2256-2263 10.1063/1.1580808
60. Kwac, K.; Cho, M. Two-Color Pump-Probe Spectroscopies of Two- and Three-Level Systems: 2-Dimensional Line Shapes and Solvation Dynamics J. Phys. Chem. A 2003, 107 (31) 5903-5912 10.1021/jp034727w
61. Okumura, K.; Tokmakoff, A.; Tanimura, Y. Structural Information from Two-Dimensional Fifth-Order Raman Spectroscopy J. Chem. Phys. 1999, 111 (2) 492-503 10.1063/1.479383
62. Eaves, J. D.; Tokmakoff, A.; Geissler, P. L. Electric Field Fluctuations Drive Vibrational Dephasing in Water J. Phys. Chem. A 2005, 109 (42) 9424-9436 10.1021/jp051364m
63. Nicodemus, R. A.; Ramasesha, K.; Roberts, S. T.; Tokmakoff, A. Hydrogen Bond Rearrangements in Water Probed with Temperature-Dependent 2D IR J. Phys. Chem. Lett. 2010, 1 (7) 1068-1072 10.1021/jz100138z
64. Hasegawa, T.; Tanimura, Y. Nonequilibrium Molecular Dynamics Simulations with a Backward-Forward Trajectories Sampling for Multidimensional Infrared Spectroscopy of Molecular Vibrational Modes J. Chem. Phys. 2008, 128 (6) 064511 10.1063/1.2828189
65. Jansen, T. l. C.; Snijders, J. G.; Duppen, K. The Third- and Fifth-Order nonlinear Raman Response of Liquid CS2 Calculated Using a Finite Field Nonequilibrium Molecular Dynamics Method J. Chem. Phys. 2000, 113 (1) 307-311 10.1063/1.481795
66. Jansen, T. l. C.; Snijders, J. G.; Duppen, K. Interaction Induced Dffects in the Nonlinear Raman Response of Liquid CS2: A Finite Field Nonequilibrium Molecular Dynamics Approach J. Chem. Phys. 2001, 114 (24) 10910-10921 10.1063/1.1374959
67. Yagasaki, T.; Saito, S. Ultrafast Intermolecular Dynamics of Liquid Water: A Theoretical Study on Two-Dimensional Infrared Spectroscopy J. Chem. Phys. 2008, 128 (15) 154521 10.1063/1.2903470