Influence of Intermolecular Coupling on the Vibrational Spectrum of Water

Journal of Physical Chemistry B

Volumn 122, Issue 21, 2018, Pages 5375-5380

  Matt, Sarah M ^a   Ben Amotz, Dor ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES;

BAND SHAPES; INTERMOLECULAR COUPLING; INTRAMOLECULAR COUPLING; MULTIVARIATE CURVE RESOLUTION; RAMAN SCATTERING CROSS SECTIONS; RESONANCE COUPLINGS; RESONANT COUPLINGS; WATER MOLECULE;

VIBRATIONAL SPECTRA;

EID: 85048013647     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.7b11063     Document Type: Article

References (28)

1. Torii, H. Time-Domain Calculations of the Polarized Raman Spectra, the Transient Infrared Absorption Anisotropy, and the Extent of Delocalization of the OH Stretching Mode of Liquid Water. J. Phys. Chem. A 2006, 110, 9469-9477, 10.1021/jp062033s
2. Auer, B. M.; Skinner, J. L. IR and Raman Spectra of Liquid Water: Theory and Interpretation. J. Chem. Phys. 2008, 128, 224511, 10.1063/1.2925258
3. Bakker, H. J.; Skinner, J. L. Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water. Chem. Rev. 2010, 110, 1498-1517, 10.1021/cr9001879
4. Heyden, M.; Sun, J.; Funkner, S.; Mathias, G.; Forbert, H.; Havenith, M.; Marx, D. Dissecting the THz Spectrum of Liquid Water from First Principles via Correlations in Time and Space. Proc. Natl. Acad. Sci. U. S. A. 2010, 107, 12068-12073, 10.1073/pnas.0914885107
5. Ramasesha, K.; De Marco, L.; Mandal, A.; Tokmakoff, A. Water Vibrations have Strongly Mixed Intra-and Intermolecular Character. Nat. Chem. 2013, 5, 935-940, 10.1038/nchem.1757
6. De Marco, L.; Fournier, J. A.; Thamer, M.; Carpenter, W.; Tokmakoff, A. Anharmonic Exciton Dynamics and Energy Dissipation in Liquid Water from Two-Dimensional Infrared Spectroscopy. J. Chem. Phys. 2016, 145, 094501, 10.1063/1.4961752
7. Ratcliffe, C. I.; Irish, D. E. Vibrational Spectral Studies of Solutions at Elevated-Temperatures and Pressure. 5. Raman Studies of Liquid Water up to 300 Degrees C. J. Phys. Chem. 1982, 86, 4897-4905, 10.1021/j100222a013
8. Sokolowska, A. Effect of Isotope-Dilution on the Fermi Resonance in Water. J. Raman Spectrosc. 1991, 22, 31-33, 10.1002/jrs.1250220105
9. Kecki, Z. Intermolecular Resonance Coupling of Vibrations in the Polarized Raman-Scattering. J. Mol. Struct. 1992, 265, 1-8, 10.1016/0022-2860(92)80233-8
10. Yang, M.; Skinner, J. L. Signatures of Coherent Vibrational Energy Transfer in IR and Raman Line Shapes for Liquid Water. Phys. Chem. Chem. Phys. 2010, 12, 982-91, 10.1039/B918314K
11. Marsalek, O.; Markland, T. E. Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects. J. Phys. Chem. Lett. 2017, 8, 1545-1551, 10.1021/acs.jpclett.7b00391
12. Reddy, S. K.; Moberg, D. R.; Straight, S. C.; Paesani, F. Temperature-Dependent Vibrational Spectra and Structure of Liquid Water from Classical and Quantum Simulations with the MB-pol Potential Energy Function. J. Chem. Phys. 2017, 147, 244504, 10.1063/1.5006480
13. 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, 1145-1154, 10.1021/ct501131j
14. Straight, S. C.; Paesani, F. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics. J. Phys. Chem. B 2016, 120, 8539-8546, 10.1021/acs.jpcb.6b02366
15. 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, 15319-15327, 10.1021/jp4034613
16. Marechal, Y. Infrared Spectra of Water. I. Effect of Temperature and of H/D Isotopic Dilution. J. Chem. Phys. 1991, 95, 5565-5573, 10.1063/1.461630
17. Gierszal, K. P.; Davis, J. G.; Hands, M. D.; Wilcox, D. S.; Slipchenko, L. V.; Ben-Amotz, D. Pi-Hydrogen Bonding in Liquid Water. J. Phys. Chem. Lett. 2011, 2, 2930-2933, 10.1021/jz201373e
18. Perera, P.; Wyche, M.; Loethen, Y.; Ben-Amotz, D. Solute-Induced Perturbations of Solvent-Shell Molecules Observed using Multivariate Raman Curve Resolution. J. Am. Chem. Soc. 2008, 130, 4576-4579, 10.1021/ja077333h
19. Davis, J. G.; Gierszal, K. P.; Wang, P.; Ben-Amotz, D. Water Structural Transformation at Molecular Hydrophobic Interfaces. Nature 2012, 491, 582-585, 10.1038/nature11570
20. 2Hydration Shell Structure and Transformation. J. Phys. Chem. Lett. 2017, 8, 2971-2975, 10.1021/acs.jpclett.7b00971
21. Daly, C. A. J.; Streacker, L. M.; Sun, Y.; Pattenaude, S. R.; Hassanali, A.; Petersen, P. B.; Corcelli, S. A.; Ben-Amotz, D. Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counter-Ion Contributions. J. Phys. Chem. Lett. 2017, 8, 5246-5252, 10.1021/acs.jpclett.7b02435
22. Vincent, J. C.; Matt, S. M.; Rankin, B. M.; D'Auria, R.; Freites, J. A.; Ben-Amotz, D.; Tobias, D. J. Specific Ion Interactions with Aromatic Rings in Aqueous Solutions: Comparison of Molecular Dynamics Simulations with a Thermodynamic Solute Partitioning Model and Raman Spectroscopy. Chem. Phys. Lett. 2015, 638, 1-8, 10.1016/j.cplett.2015.06.061
23. Rankin, B. M.; Ben-Amotz, D. Expulsion of Ions from Hydrophobic Hydration Shells. J. Am. Chem. Soc. 2013, 135, 8818-8821, 10.1021/ja4036303
24. 2O. J. Chem. Phys. 1968, 48, 244-251, 10.1063/1.1667910
25. 2O. J. Chem. Phys. 2005, 122, 174502, 10.1063/1.1883626
26. Kanno, H.; Tomikawa, K.; Mishima, O. Raman Spectra of Low- and High-Density Amorphous Ices. Chem. Phys. Lett. 1998, 293, 412-416, 10.1016/S0009-2614(98)00813-6
27. 2During the Growth of Double Hydrate from Aqueous Solution. Can. J. Chem. 2015, 93, 970-975, 10.1139/cjc-2014-0550
28. Fega, K. R.; Wilcox, D. S.; Ben-Amotz, D. Application of Raman Multivariate Curve Resolution to Solvation-Shell Spectroscopy. Appl. Spectrosc. 2012, 66, 282-288, 10.1366/11-06442