Ab initio quantum approaches to the IR spectroscopy of water and hydrates

Journal of Physical Chemistry Letters

Volumn 6, Issue 3, 2015, Pages 366-373

  Bowman, Joel M ^a   Wang, Yimin ^a   Liu, Hanchao ^a   Mancini, John S ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; DIPOLE MOMENT; HYDRATES; INFRARED SPECTROSCOPY; MONOMERS; SPACECRAFT INSTRUMENTS;

DIPOLE MOMENT SURFACES; DIPOLE TRANSITION MOMENT; LONG RANGE INTERACTIONS; MANY-BODY POTENTIALS; MATHEMATICAL REPRESENTATIONS; PERMUTATIONALLY INVARIANT; THREE-BODY INTERACTION; VIBRATIONAL ENERGIES;

HYDRATION;

EID: 84922575528     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz502196f     Document Type: Review

References (48)

1. Amira, S.; Spangberg, D.; Hermansson, K. Derivation and Evaluation of a Flexible SPC Model for Liquid Water. Chem. Phys. 2004, 303, 327-334.
2. Wu, Y. J.; Tepper, H. L.; Voth, G. A. Flexible Simple Point- Charge Water Model with Improved Liquid-State Properties. J. Chem. Phys. 2006, 124, 024503.
3. Lawrence, C. P.; Skinner, J. L. Flexible TIP4P Model for Molecular Dynamics Simulation of Liquid Water. Chem. Phys. Lett. 2003, 327, 842-847.
4. Paesani, F.; Zhang, W.; Case, D. A.; Cheatham, T. E.; Voth, G. A. An Accurate and Simple Quantum Model for Liquid Water. J. Chem. Phys. 2006, 125, 184507.
5. Habershon, S.; Markland, T. E.; Manolopoulos, D. E. Competing Quantum Effects in The Dynamics of a Flexible Water Model. J. Chem. Phys. 2009, 131, 024501.
6. Cao, J.; Voth, G. A. The Formulation of Quantum Statistical Mechanics Based on The Feynman Path Centroid Density. II. Dynamical Properties. J. Chem. Phys. 1994, 100, 5106-5117.
7. Jang, S.; Voth, G. A. A Derivation of Centroid Molecular Dynamics and Other Approximate Time Evolution Methods for Path Integral Centroid Variables. J. Chem. Phys. 1999, 111, 2371-2384.
8. Liu, J.; Miller, W. H.; Paesani, F.; Zhang, W.; Case, D. A. Quantum Dynamical Effects in Liquid Water: A Semiclassical Study on the Diffusion and the Infrared Absorption Spectrum. J. Chem. Phys. 2009, 131, 164509.
9. Miller, W. H. Quantum Dynamics of Complex Molecular Systems. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6660-6664.
10. Habershon, S.; Manolopoulos, D. E.; Markland, T. E.; Miller, T. F. Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space. Annu. Rev. Phys. Chem. 2013, 64, 387-413.
11. Habershon, S.; Fanourgakis, G. S.; Manolopoulos, D. E. Comparison of Path Integral Molecular Dynamics Methods for the Infrared Absorption Spectrum of Liquid Water. J. Chem. Phys. 2008, 129, 075401.
12. Fanourgakis, G. S.; Xantheas, S. S. 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. 2008, 128, 074506.
13. Partridge, H.; Schwenke, D. S. The Determination of an Accurate Isotope Dependent Potential Energy Surface for Water from Extensive Ab Initio Calculations and Experimental Data. J. Chem. Phys. 1997, 106, 4618-4639.
14. 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.
15. N, N=1-6 0.2. Analysis of Many-Body Interactions. J. Chem. Phys. 1994, 100, 7523-7534.
16. Szalewicz, K.; Leforestier, C.; van der Avoird, A. Towards the Complete Understanding of Water by a First-Principles Computational Approach. Chem. Phys. Lett. 2009, 482, 1-14.
17. Wang, Y.; Huang, X.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Flexible, Ab Initio Potential, and Dipole Moment Surfaces for Water. I. Tests and Applications for Clusters up to the 22-mer. J. Chem. Phys. 2011, 134, 094509.
18. 21 cluster: Application of an n-Body Decomposition Procedure. J. Phys. Chem. B 2006, 110, 18872-18878.
19. Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. Interaction Energies of Large Clusters from Many-Body Expansion. J. Chem. Phys. 2011, 135, 224102, and references therein..
20. Tainter, C. J.; Pieniazek, P. A.; Lin, Y. S.; Skinner, J. L. Robust Three-Body Water Simulation Model. J. Chem. Phys. 2011, 134, 184501.
21. Góra, U.; Cencek, W.; Podeszwa, R.; van der Avoird, A.; Szalewicz, K. Predictions For Water Clusters from a First-Principles Two- and Three-Body Force Field. J. Chem. Phys. 2014, 140, 194101.
22. Howard, J. C.; Tschumper, G. S. N-Body:Many-Body QM:QM Vibrational Frequencies: Application to Small Hydrogen-Bonded Clusters. J. Chem. Phys. 2013, 139, 184113.
23. Braams, B. J.; Bowman, J. M. Permutationally Invariant Potential Energy Surfaces in High Dimensionality. Int. Rev. Phys. Chem. 2009, 28, 577-606.
24. Medders, G. R.; Babin, V.; Paesani, F. A Critical Assessment of Two-Body and Three-Body Interactions in Water. J. Chem. Theory Comput. 2013, 9, 1103-1114.
25. Babin, J. 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, 5395-5403.
26. Shank, A.; Wang, Y.; Kaledin, A.; Braams, B. J.; Bowman, J. M. Accurate Ab Initio and "Hybrid" Potential Energy Surfaces, Intramolecular Vibrational Energies, and Classical IR Spectrum of the Water Dimer. J. Chem. Phys. 2009, 130, 144314.
27. Wang, Y.; Bowman, J. M. Ab Initio Potential and Dipole Moment Surfaces for Water. II. Local-Monomer Calculations of The Infrared Spectra of Water Clusters. J. Chem. Phys. 2011, 134, 154510.
28. Keutsch, F. N.; Saykally, R. J. Water Clusters: Untangling The Mysteries of the Liquid, One Molecule at a Time. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 10533-10540.
29. Wang, Y.; Bowman, J. M. Anharmonic Quantum Vibrational Analysis of Water Clusters. Chem. Phys. Lett. 2010, 491, 1-10.
30. Wang, Y.; Bowman, J. M. Coupled-Monomers in Molecular Assemblies: Theory and Application to the Water Tetramer, Pentamer, and Ring Hexamer. J. Chem. Phys. 2012, 136, 144113.
31. Wang, Y.; Bowman, J. M. IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment are in Agreement. J. Phys. Chem. Lett. 2013, 4, 1104-1108.
32. 2O Ice Ih. J. Phys. Chem. B 2014, 118, 14124-14131.
33. Liu, H.; Wang, Y.; Bowman, J. M. Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces. J. Phys. Chem. Lett. 2012, 3, 3671-3676.
34. Liu, H.; Wang, Y.; Bowman, J. M. Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih. J. Am. Chem. Soc. 2014, 136, 5888-5891.
35. Jacob, C. R.; Reiher, M. Localizing Normal Modes in Large Molecules. J. Chem. Phys. 2009, 130, 084106.
36. Cheng, X.; Steele, R. P. Efficient Anharmonic Vibrational Spectroscopy for Large Molecules Using Local-Mode Coordinates. J. Chem. Phys. 2014, 141, 104105.
37. Carter, S.; Culik, S. J.; Bowman, J. M. Vibrational Self- Consistent Field Method for Many-Mode Systems: A New Approach and Application to the Vibrations of CO Adsorbed on Cu(100). J. Chem. Phys. 1997, 107, 10458.
38. Bowman, J. M.; Carter, S.; Huang, X. MULTIMODE: A Code to calculate Rovibrational Energies of Polyatomic Molecules. Int. Rev. Phys. Chem. 2003, 22, 533-549.
39. -1 using the Ab Initio WHBB Potential Energy Surface. J. Phys. Chem. B 2013, 117, 10046-10052.
40. - Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy. J. Phys. Chem. A 2003, 108, 64-68.
41. Rossi, M.; Liu, H.; Paesani, F.; Bowman, J. M.; Ceriotti, M. On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase. J. Chem. Phys. 2014, 141, 181101.
42. Rossi, M.; Ceriotti, M.; Manolopoulos, D. E. How to Remove the Spurious Resonances from Ring Polymer Molecular Dynamics. J. Chem. Phys. 2014, 140, 234116.
43. Mancini, J. S.; Bowman, J. M. Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters. J. Phys. Chem. Lett. 2014, 5, 2247-2253.
44. Samanta, A. K.; Czakó, G.; Wang, Y.; Mancini, J. S.; Bowman, J. M.; Reisler, H. Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small Water and HCl Clusters. Acc. Chem. Res. 2014, 47, 2700-2709.
45. Buch, V. Molecular Structure and OH-Stretch Spectra of Liquid Water Surface. J. Phys. Chem. B 2005, 109, 17771-17774, and references therein..
46. 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.
47. Shi, L.; Skinner, J. L. Proton Disorder in Ice Ih and Inhomogeneous Broadening in Two-Dimensional Infrared Spectroscopy. J. Phys. Chem. B 2013, 117, 15536-15544.
48. Gruenbaum, S. M.; Tainter, C. J.; Shi, L.; Ni, Y.; Skinner, J. L. Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy. J. Chem. Theory Comput. 2013, 9, 3109-3117.