First-principle analysis of the IR stretching band of liquid water

Journal of Physical Chemistry Letters

Volumn 1, Issue 9, 2010, Pages 1398-1402

  Zhang, Cui ^a   Donadio, Davide ^a   Galli, Giulia ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Kinetics; Spectroscopy

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; BONDED MOLECULE; COMPLEX SHAPES; COORDINATION SHELLS; ELECTRONIC CONTRIBUTIONS; FIRST-PRINCIPLES; FREQUENCY RANGES; INFRARED STRETCHING; IR ACTIVITY; LIQUID WATER; STRETCHING BANDS;

COORDINATION REACTIONS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS;

HEAVY WATER;

EID: 77952047580     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz100232z     Document Type: Article

References (33)

1. Roberts, S. T.; Ramasesha, K.; Tokmakoff, A. Structural Rearrangements in Water Viewed Throught Two-Dimentional Infrared Spectroscopy Acc. Chem. Res. 2009, 42, 1239-1249
2. Silvestrelli, P. L.; Bernasconi, M.; Parrinello, M. Ab Initio Infrared Spectrum of Liquid Water Chem. Phys. Lett. 1997, 277, 478-482
3. Sharma, M.; Resta, R.; Car, R. Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network Phys. Rev. Lett. 2005, 95, 187401
4. Chen, W.; Sharma, M.; Resta, R.; Galli, G.; Car, R. Role of Dipolar Correlations in the Infrared Spectra of Water and Ice Phys. Rev. B 2008, 77, 245114
5. Auer, B. M.; Skinner, J. L. Water: Hydrogen Bonding and Vibrational Spectroscopy, in the Bulk Liquid and at the Liquid/Vapor Interface Chem. Phys. Lett. 2009, 470, 13-20
6. 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, 13118-13130
7. 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, 982-991
8. Auer, B. M.; Skinner, J. L. IR and Raman Spectra of Liquid Water: Theory and Interpretation J. Chem. Phys. 2008, 128, 224511
9. Marzari, N.; Vanderbilt, D. Maximally Localized Generalized Wannier Functions for Composite Energy Bands Phys. Rev. B 1997, 56, 12847-12865
10. Qbox home page. http://eslab.ucdavis.edu/software/qbox (2010).
11. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
12. Hamann, D. R. Generalized Norm-Conserving Pseudopotentials Phys. Rev. B 1989, 40, 2980-2987
13. Kleinman, L.; Bylander, D. M. Efficacious Form for Model Pseudopotentials Phys. Rev. Lett. 1982, 48, 1425-1428
14. Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G. Towards an Assessment of the Accuracy of Density Functional Theory for First Principles Simulations of Water. II J. Chem. Phys. 2004, 121, 5400-5409
15. Gygi, F.; Fattebert, J. L.; Schwegler, E. Computation of Maximally Localized Wannier Functions Using A Simultaneous Diagonalization Algorithm Comput. Phys. Commun. 2003, 155, 1-6
16. Ramírez, R.; López-Ciudad, T.; Kumar, P. P.; Marx, D. Quantum Corrections to Classical Time-correlation Functions: Hydrogen Bonding and Anharmonic Floppy Modes J. Chem. Phys. 2004, 121, 3973-3983
17. Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474
18. Sharma, M.; Wu, Y.; Car, R. Ab Initio Molecular Dynamics with Maximally Localized Wannier Functions Int. J. Quantum Chem. 2003, 95, 821-829
19. Sharma, M.; Donadio, D.; Schwegler, E.; Galli, G. Probing Properties of Water under Confinement: Infrared Spectra Nano Lett. 2008, 8, 2959-2962
20. Donadio, D.; Cicero, G.; Schwegler, E.; Sharma, M.; Galli, G. Electronic Effects in the IR Spectrum of Water under Confinement J. Phys. Chem. B 2009, 113, 4170-4175
21. 2O. II. Infrared Line Shapes and Vibrational Stokes Shift J. Chem. Phys. 2002, 117, 8847-8854
22. -1 J. Chem. Phys. 2009, 131, 184505
23. 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. 2007, 341, 143-157
24. Park, S.; Kwak, K.; Fayer, M. D. Ultrafast 2D-IR Vibrational Echo Spectroscopy: a Probe of Molecular Dynamics Laser Phys. Lett. 2007, 4, 704-718
25. oC J. Phys. Chem. 1989, 93, 2210-2218
26. Asbery, 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, 1107-1119
27. Lee, H.-S.; Tuckerman, M. E. Dynamical Properties of LiquidWater from Ab Initio Molecular Dynamics Performed in the Complete Basis Set Limit J. Chem. Phys. 2007, 126, 164501
28. Paesani, F.; Voth, G. A. A Quantitative Assessment of the Accuracy of Centroid Molecular Dynamics for the Calculation of the Infrared Spectrum of Liquid Water J. Chem. Phys. 2010, 132, 014105
29. Ivanov, S. D.; Witt, A.; Shiga, M.; Marx, D. Communications: On Artificial Frequency Shifts in Infrared Spectra Obtained from Centroid Molecular Dynamics: Quantum Liquid Water J. Chem. Phys. 2010, 132, 031101
30. 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, 1698-1702
31. 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, 13019-13022
32. 2O from 10 to 90 °C J. Phys. Chem. A 2005, 109, 6154-6165
33. Schmidt, D. A.; Scipioni, R.; Boero, M. Water Solvation Properties: An Experimental and Theoretical Investigation of Salt Solutions at Finite Dilution J. Phys. Chem. A 2009, 113, 7725-7729