Local-monomer calculations of the intramolecular IR spectra of the cage and prism isomers of HOD(D2O)5 and HOD and D2O ice Ih

Journal of Physical Chemistry B

Volumn 118, Issue 49, 2014, Pages 14124-14131

  Liu, Hanchao ^a   Wang, Yimin ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; MIXTURES; MONOMERS; PLANTS (BOTANY); POTENTIAL ENERGY; PRISMS; QUANTUM CHEMISTRY;

DILUTE MIXTURES; EXPERIMENTAL INVESTIGATIONS; HETEROGENEOUS ENVIRONMENTS; MODE CALCULATIONS; SITE PREFERENCES; SPECTRAL SIGNATURE; VIBRATIONAL DYNAMICS; ZERO-POINT ENERGIES;

ISOMERS;

EID: 84917744101     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp5061182     Document Type: Article

References (37)

1. Liu, K.; Brown, M. G.; Carter, C.; Saykally, R. J.; Gregory, J. K.; Clary, D. C. Characterization of a Cage Form of the Water Hexamer. Nature 1996, 381, 501-503.
2. Steinbach, C.; Andersson, P.; Melzer, M.; Kazimirski, J. K.; Buck, U.; Buch, V. Detection of the Book Isomer from the OH-Stretch Spectroscopy of Size Selected Water Hexamers. Phys. Chem. Chem. Phys. 2004, 6 , 3320-3324.
3. - Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy. J. Phys. Chem. A 2003, 108, 64-68.
4. Nauta, K. Formation of Cyclic Water Hexamer in Liquid Helium: The Smallest Piece of Ice. Science 2000, 287, 293-295.
5. Burnham, C. J.; Xantheas, S. S.; Miller, M. A.; Applegate, B. E.; Miller, R. E. The Formation of Cyclic Water Complexes by Sequential Ring Insertion: Experiment and Theory. J. Chem. Phys. 2002, 117, 1109.
6. Pérez, C.; Muckle, M. T.; Zaleski, D. P.; Seifert, N. A.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Pate, B. H. Structures of Cage, Prism, And Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy. Science 2012, 336, 897-901.
7. Dahlke, E. E.; Olson, R. M.; Leverentz, H. R.; Truhlar, D. G. Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers. J. Phys. Chem. A 2008, 112 , 3976-3984.
8. Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M. On the Accuracy of Density-Functional Theory Exchange-Correlation Functionals for H Bonds in Small Water Clusters. II. The Water Hexamer and Van Der Waals Interactions. J. Chem. Phys. 2008, 129, 194111.
9. Bates, D. M.; Tschumper, G. S. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures. J. Chem. Phys. A 2009 , 113, 3555-3559.
10. Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. Interaction Energies of Large Clusters from Many-Body Expansion. J. Chem. Phys. 2011, 35, 224102.
11. Foley, J. J.; Mazziotti, D. A. Cage versus Prism: Electronic Energies of the Water Hexamer. J. Phys. Chem. A 2013, 117, 6712-6716.
12. Wang, Y.; Babin, V.; Bowman, J. M.; Paesani, F. The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both. J. Am. Chem. Soc. 2012, 134, 11116-11119.
13. Babin, V.; Paesani, F. The Curious Case of the Water Hexamer: Cage vs. Prism. Chem. Phys. Lett. 2013, 580, 1-8.
14. Tainter, C. J.; Skinner, J. L. The Water Hexamer: Three-Body Interactions, Structures, Energetics, and OH-Stretch Spectroscopy at Finite Temperature. J. Chem. Phys. 2012, 137, 104304.
15. 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.
16. Nibbering, E. T. J.; Elsaesser, T. Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase. Chem. Rev. 2004, 104, 1887-1914.
17. Rey, R.; Møller, K. B.; Hynes, J. T. Ultrafast Vibrational Population Dynamics of Water and Related Systems: A Theoretical Perspective. Chem. Rev. 2004 , 104, 1915-1928.
18. Bakker, H. J.; Skinner, J. L. Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water. Chem. Rev. 2010, 110, 1498-1517.
19. Perakis, F.; Borek, J. A.; Hamm, P. Three-Dimensional Infrared Spectroscopy of Isotope-Diluted Ice Ih. J. Chem. Phys. 2013, 139, 014501.
20. Bergren, M. S.; Schuh, D.; Sceats, M. G.; Rice, S. A. The OH Stretching Region Infrared Spectra of Low Density Amorphous Solid Water and Polycrystalline Ice Ih. J. Chem. Phys. 1978, 69, 3477.
21. Wojcik, M. J.; Buch, V.; Devlin, J. P. Spectra of Isotopic Ice Mixtures. J. Chem. Phys. 1993, 99, 2332.
22. 2O. J. Chem. Phys. 2010, 132, 204505.
23. Tainter, C. J.; Ni, Y.; Shi, L.; Skinner, J. L. Hydrogen Bonding and OH-Stretch Spectroscopy in Water: Hexamer (Cage), Liquid Surface, Liquid, and Ice. J. Phys. Chem. Lett. 2013, 4, 12-17.
24. 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.
25. 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.
26. 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.
27. 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.
28. 3. J. Chem. Phys. 2011 , 135, 131101.
29. 3. J. Phys. Chem. A 2013, 117 , 7207-7216.
30. 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.
31. 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.
32. Carter, S.; Bowman, J. M.; Handy, N. C. Extensions and Tests of " Multimode " : A Code to Obtain Accurate Vibration/Rotation Energies of Many-Mode Molecules. Theor. Chem. Acc. 1998, 100, 191-198.
33. 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.
34. Higgs, P. W. A Method for Computing Zero-Point Energies. J. Chem. Phys. 1953, 21, 1300.
35. Ohno, K.; Okimura, M.; Akai, N.; Katsumoto, Y. The Effect of Cooperative Hydrogen Bonding on the OH Stretching-Band Shift for Water Clusters Studied by Matrix-Isolation Infrared Spectroscopy and Density Functional Theory. Phys. Chem. Chem. Phys. 2005, 7, 3005-3014.
36. Hayward, J. A.; Reimers, J. R. Unit Cells for the Simulation of Hexagonal Ice. J. Chem. Phys. 1997, 106, 1518.
37. Iglev, H.; Schmeisser, M.; Simeonidis, K.; Thaller, A.; Laubereau, A. Ultrafast Superheating and Melting of Bulk Ice. Nature 2006, 439, 183-186.