On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water

Journal of Chemical Physics

Volumn 142, Issue 21, 2015, Pages

  Medders, Gregory R ^a   Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE MOMENT; MOLECULAR PHYSICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SPECTROSCOPY;

DIPOLE MOMENT SURFACES; ELECTROSTATIC EFFECT; MANY-BODY INTERACTIONS; MOLECULAR DIPOLE MOMENT; SIMPLE POINT CHARGE MODELS; SPECTROSCOPIC FEATURES; STRUCTURE AND DYNAMICS; VIBRATIONAL STRUCTURES;

LIQUIDS;

WATER;

CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS; SURFACE PROPERTY; VIBRATION;

HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; SPECTROPHOTOMETRY, INFRARED; SURFACE PROPERTIES; VIBRATION; WATER;

EID: 84926443845     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4916629     Document Type: Article

References (49)

1. Y. Maréchal, The Hydrogen Bond and the Water Molecule: The Physics and Chemistry of Water, Aqueous and Bio-Media (Elsevier, Amsterdam, 2006).
2. A. P. Ault, T. L. Guasco, O. S. Ryder, J. Baltrusaitis, L. A. Cuadra-Rodriguez, D. B. Collins, M. J. Ruppel, T. H. Bertram, K. A. Prather, and V. H. Grassian, " Inside versus outside: Ion redistribution in nitric acid reacted sea spray aerosol particles as determined by single particle analysis," J. Am. Chem. Soc. 135, 14528-14531 (2013). 10.1021/ja407117x
3. F. N. Keutsch and R. J. Saykally, " Water clusters: Untangling the mysteries of the liquid, one molecule at a time," Proc. Natl. Acad. Sci. U. S. A. 98, 10533-10540 (2001). 10.1073/pnas.191266498
4. M. D. Fayer and N. E. Levinger, " Analysis of water in confined geometries and at interfaces," Annu. Rev. Anal. Chem. 3, 89-107 (2010). 10.1146/annurev-anchem-070109-103410
5. A. M. Jubb, W. Hua, and H. C. Allen, " Environmental chemistry at vapor/water interfaces: Insights from vibrational sum frequency generation spectroscopy," Annu. Rev. Phys. Chem. 63, 107-130 (2012). 10.1146/annurev-physchem-032511-143811
6. S. Bourrelly, B. Moulin, A. Rivera, G. Maurin, S. Devautour-Vinot, C. Serre, T. Devic, P. Horcajada, A. Vimont, G. Clet, M. Daturi, J.-C. Lavalley, S. Loera-Serna, R. Denoyel, P. L. Llewellyn, and G. Férey, " Explanation of the adsorption of polar vapors in the highly flexible metal organic framework MIL-53(Cr)," J. Am. Chem. Soc. 132, 9488-9498 (2010). 10.1021/ja1023282
7. S. Horvath, A. B. McCoy, B. M. Elliott, G. H. Weddle, J. R. Roscioli, and M. A. Johnson, " Anharmonicities and isotopic effects in the vibrational spectra of X-?H2O, ?HDO, and ?D2O[X = Cl, Br, and I] binary complexes," J. Phys. Chem. A 114, 1556-1568 (2010). 10.1021/jp9088782
8. F. Perakis, J. a. Borek, and P. Hamm, " Three-dimensional infrared spectroscopy of isotope-diluted ice Ih," J. Chem. Phys. 139, 014501 (2013). 10.1063/1.4812216
9. G. R. Medders and F. Paesani, " Water dynamics in metal-organic frameworks: Effects of heterogeneous confinement predicted by computational spectroscopy," J. Phys. Chem. Lett. 5, 2897-2902 (2014). 10.1021/jz5013998
10. L. Piatkowski, Z. Zhang, E. H. G. Backus, H. J. Bakker, and M. Bonn, " Extreme surface propensity of halide ions in water," Nat. Commun. 5, 4083 (2014). 10.1038/ncomms5083
11. Z. L. Terranova and S. A. Corcelli, " Molecular dynamics investigation of the vibrational spectroscopy of isolated water in an ionic liquid," J. Phys. Chem. B 118, 8264-8272 (2014). 10.1021/jp501631m
12. H. J. Bakker and J. L. Skinner, " Vibrational spectroscopy as a probe of structure and dynamics in liquid water," Chem. Rev. 110, 1498-1517 (2010). 10.1021/cr9001879
13. S. Nihonyanagi, T. Ishiyama, T. Lee, S. Yamaguchi, M. Bonn, A. Morita, and T. Tahara, " Unified molecular view of the air/water interface based on experimental and theoretical χ ((2)) spectra of an isotopically diluted water surface," J. Am. Chem. Soc. 133, 16875-16880 (2011). 10.1021/ja2053754
14. J. L. Skinner, P. A. Pieniazek, and S. M. Gruenbaum, " Vibrational spectroscopy of water at interfaces," Acc. Chem. Res. 45, 93-100 (2012). 10.1021/ar200122a
15. G. R. Medders and F. Paesani, " Infrared and Raman spectroscopy of liquid water through first principles many-body molecular dynamics," J. Chem. Theory Comput. 11, 1145-1154 (2015). 10.1021/ct501131j
16. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, Oxford, 1995).
17. A. Nitzan, Chemical Dynamics in Condensed Phases (Oxford University Press, 2006).
18. R. Kubo, " A stochastic theory of line shape," Adv. Chem. Phys. 15, 101 (1969). 10.1002/9780470143605.ch6
19. H. Ahlborn, X. Ji, B. Space, and P. B. Moore, " A combined instantaneous normal mode and time correlation function description of the infrared vibrational spectrum of ambient water," J. Chem. Phys. 111, 10622 (1999). 10.1063/1.480415
20. J. L. Skinner, B. M. Auer, and Y.-s. Lin, " Vibrational line shapes, spectral diffusion, and hydrogen bonding in liquid water," Adv. Chem. Phys. 142, 59-103 (2009). 10.1002/9780470475935.ch2
21. S. Habershon, T. E. Markland, and D. E. Manolopoulos, " Competing quantum effects in the dynamics of a flexible water model," J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
22. C. J. Burnham and S. S. Xantheas, " Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface," J. Chem. Phys. 116, 5115 (2002). 10.1063/1.1447904
23. S. Iuchi, A. Morita, and S. Kato, " Molecular dynamics simulation with the charge response kernel: Vibrational spectra of liquid water and n -methylacetamide in aqueous solution," J. Phys. Chem. B 106, 3466-3476 (2002). 10.1021/jp013773y
24. T. Ishiyama and A. Morita, " Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model," J. Chem. Phys. 131, 244714 (2009). 10.1063/1.3279126
25. P. Barnes, J. L. Finney, J. D. Nicholas, and J. E. Quinn, " Cooperative effects in simulated water," Nature 282, 459-464 (1979). 10.1038/282459a0
26. G. S. Fanourgakis and S. S. Xantheas, " Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water," J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299
27. S. Habershon, G. S. Fanourgakis, and D. E. Manolopoulos, " Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water," J. Chem. Phys. 129, 074501 (2008). 10.1063/1.2968555
28. F. Paesani, S. S. Xantheas, and G. A. Voth, " Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field," J. Phys. Chem. B 113, 13118-13130 (2009). 10.1021/jp907648y
29. F. Paesani, " Temperature-dependent infrared spectroscopy of water from a first-principles approach," J. Phys. Chem. A 115, 6861-6871 (2011). 10.1021/jp111426r
30. B. T. Thole, " Molecular polarizabilities calculated with a modified dipole interaction," Chem. Phys. 59, 341-350 (1981). 10.1016/0301-0104(81)85176-2
31. H. Partridge and D. W. Schwenke, " The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data," J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
32. P. K. Mankoo and T. Keyes, " POLIR: Polarizable, flexible, transferable water potential optimized for IR spectroscopy," J. Chem. Phys. 129, 034504 (2008). 10.1063/1.2948966
33. T. Hasegawa and Y. Tanimura, " A polarizable water model for intramolecular and intermolecular vibrational spectroscopies," J. Phys. Chem. B 115, 5545-5553 (2011). 10.1021/jp111308f
34. V. Babin, C. Leforestier, and F. Paesani, " Development of a first principles water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient," J. Chem. Theory Comput. 9, 5395-5403 (2013). 10.1021/ct400863t
35. V. Babin, G. R. Medders, and F. Paesani, " 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. 10, 1599-1607 (2014). 10.1021/ct500079y
36. G. R. Medders, V. Babin, and F. Paesani, " Development of a first-principles water potential with flexible monomers. III. Liquid phase properties," J. Chem. Theory Comput. 10, 2906-2910 (2014). 10.1021/ct5004115
37. G. R. Medders, V. Babin, and F. Paesani, " A critical assessment of two-body and three-body interactions in water," J. Chem. Theory Comput. 9, 1103-1114 (2013). 10.1021/ct300913g
38. C. J. Burnham, D. J. Anick, P. K. Mankoo, and G. F. Reiter, " The vibrational proton potential in bulk liquid water and ice," J. Chem. Phys. 128, 154519 (2008). 10.1063/1.2895750
39. G. R. Medders and F. Paesani, " Many-body convergence of the electrostatic properties of water," J. Chem. Theory Comput. 9, 4844-4852 (2013). 10.1021/ct400696d
40. J. Cao and G. A. Voth, " The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties," J. Chem. Phys. 100, 5106 (1994). 10.1063/1.467176
41. T. D. Hone and G. A. Voth, " A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium," J. Chem. Phys. 121, 6412 (2004). 10.1063/1.1780951
42. F. Paesani and G. A. Voth, " A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water," J. Chem. Phys. 132, 014105 (2010). 10.1063/1.3291212
43. M. Rossi, H. Liu, F. Paesani, J. Bowman, and M. Ceriotti, " Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase," J. Chem. Phys. 141, 181101 (2014). 10.1063/1.4901214
44. M. E. Tuckerman, " Path integration via molecular dynamics," in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (John von Neumann Institute for Computing, Julich, 2002), Vol. 10, pp. 269-298.
45. J. Kolafa, " Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules," J. Comput. Chem. 25, 335-342 (2004). 10.1002/jcc.10385
46. J. E. Bertie and Z. Lan, " Infrared intensities of liquids XX: The intensity of the O H stretching band of liquid water revisited, and the best current values of the optical constants of H20 (I) at 25 C between 15, 000 and 1 cm -1," Appl. Spectrosc. 50, 1047-1057 (1996). 10.1366/0003702963905385
47. Q. Wan, L. Spanu, G. A. Galli, and F. Gygi, " Raman spectra of liquid water from ab initio molecular dynamics: Vibrational signatures of charge fluctuations in the hydrogen bond network," J. Chem. Theory Comput. 9, 4124-4130 (2013). 10.1021/ct4005307
48. C. Zhang, R. Z. Khaliullin, D. Bovi, L. Guidoni, and T. D. Kühne, " Vibrational signature of water molecules in asymmetric hydrogen bonding environments," J. Phys. Chem. Lett. 4, 3245-3250 (2013). 10.1021/jz401321x
49. J. R. Schmidt, S. A. Corcelli, and J. L. Skinner, " Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water," J. Chem. Phys. 123, 044513 (2005). 10.1063/1.1961472