Vibrational analysis of an ice ih model from 0 to 4000 cm-1 using the ab initio WHBB potential energy surface

Journal of Physical Chemistry B

Volumn 117, Issue 34, 2013, Pages 10046-10052

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

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC COUPLINGS; HARMONIC FREQUENCY; INELASTIC NEUTRONS; NORMAL MODE ANALYSIS; STATE DENSITIES; VIBRATIONAL ANALYSIS; VIBRATIONAL DENSITY OF STATE; VIBRATIONAL MODES;

ICE; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

MONOMERS;

EID: 84883340745     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp405865c     Document Type: Article

References (41)

1. Wang, Y.; Shepler, B.; Braams, B.; Bowman, J. M. J. Chem. Phys. 2011, 134, 094509
2. -1 J. Chem. Phys. 1967, 46, 1271
3. -1 J. Chem. Phys. 1969, 50, 4501
4. -1 J. Chem. Phys. 2011, 134, 104506
5. Whalley, E. A Detailed Assignment of the O-H Stretching Bands of Ice I Can. J. Chem. 1977, 55, 3429-3441
6. -1 J. Chem. Phys. 2012, 136, 174504
7. Prask, H. J.; Trevino, S. F.; Gault, J. D.; Logan, K. W. Ice I-Lattice Dynamics and Incoherent Neutron Scattering J. Chem. Phys. 1972, 56, 3217-3225
8. Renker, B. In Lattice Dynamics of Hexagonal Ice; Symposium on the Physics and Chemistry of Ice, Ottawa, Canada, Aug 14-18, 1972; Whalley, E.; Jones, S. J.; Gold, L. W., Eds.; Royal Society of Canada: Ottawa, 1973, pp 82-86.
9. 2O Ice Determined by Neutron Scattering Phys. Rev. B 1991, 44, 841-844
10. Li, J.; Ross, D. K. Evidence for Two Kinds of Hydrogen Bond in Ice Nature 1993, 365, 327-329
11. Li, J. Inelastic Neutron Scattering Studies of Hydrogen Bonding in Ices J. Chem. Phys. 1996, 105, 6733-6755
12. Kolesnikov, A. I.; Sinitsyn, V. V.; Ponyatovsky, E. G.; Natkaniec, I.; Smirnov, L. S. Neutron Scattering Studies of the Vibrational Spectrum of High-Density Amorphous Ice in Comparison with Ice Ih and VI J. Phys.: Condens. Matter. 1994, 6, 375
13. Li, J. C.; Burnham, C.; Kolesnikov, A. I.; Eccleston, R. S. Neutron Spectroscopy of Ice VIII in the Region of 20-500 meV Phys. Rev. B 1999, 59, 9088-9094
14. Fukazawa, H.; Ikeda, S.; Oguro, M.; Bennington, S. M.; Mae, S. Phonon Dispersion Curves in KOD-Doped Ice Observed by Neutron Scattering J. Chem. Phys. 2003, 118, 1577-1580
15. Klotz, S.; Strässle, T.; Salzmann, C. G.; Philippe, J.; Parker, S. F. Incoherent Inelastic Neutron Scattering Measurements on Ice VII: Are There Two Kinds of Hydrogen Bonds in Ice? Europhys. Lett. 2005, 72, 576-582
16. Koza, M.; Schober, H.; Parker, S.; Peters, J. Vibrational Dynamics and Phonon Dispersion of Polycrystalline Ice XII and of High-Density Amorphous Ice Phys. Rev. B 2008, 77, 104306
17. Nielson, G.; Townsend, R. M.; Rice, S. A. Model Based Calculations of the Lattice Mode Spectra of Ice Ih and Amorphous Solid Water J. Chem. Phys. 1984, 81, 5288-5301
18. Tse, J. S.; Klein, M. L.; McDonald, I. R. Lattice Vibrations of Ices Ih, VIII, and IX J. Chem. Phys. 1984, 81, 6124-6129
19. Tse, J. S.; Klug, D. D. Comments on "Further Evidence for the Existence of Two Kinds of H-Bonds in Ice Ih" by Li et al Phys. Rev. A 1995, 198, 464-466
20. Morrison, I.; Jenkins, S. First Principles Lattice Dynamics Studies of the Vibrational Spectra of Ice Physica B 1999, 263-264, 442-444
21. Dong, S.; Wang, Y.; Li, J. Potential Lattice Dynamical Simulations of Ice Chem. Phys. 2001, 270, 309-317
22. Cote, A. S.; Morrison, I.; Cui, X.; Jenkins, S.; Ross, D. K. Ab-Initio Density-Functional Lattice-Dynamics Studies of Ice Can. J. Phys. 2003, 81, 115-122
23. Adeagbo, W. A.; Zayak, A.; Entel, P. Ab Initio Study of the Structure and Dynamical Properties of Crystalline Ice Phase Transitions 2005, 78, 179-196
24. Zhang, P.; Tian, L.; Zhang, Z. P.; Shao, G.; Li, J. C. Investigation of the Hydrogen Bonding in Ice Ih by First-Principles Density Function Methods J. Chem. Phys. 2012, 137, 044504
25. He, X.; Sode, O.; Xantheas, S. S.; Hirata, S. Second-Order Many-Body Perturbation Study of Ice Ih J. Chem. Phys. 2012, 137, 204505
26. Hirata, S. Fast Electron-Correlation Methods for Molecular Crystals: An Application to the α, β1, and β2 Modifications of Solid Formic Acid J. Chem. Phys. 2008, 129, 204104
27. Sode, O.; Hirata, S. Second-Order Many-Body Perturbation Study of Solid Hydrogen Fluoride under Pressure Phys. Chem. Chem. Phys. 2012, 14, 7765-7779
28. 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
29. 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
30. Partridge, H.; Schwenke, D. W. 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
31. 2 J. Chem. Phys. 2008, 128, 034312
32. 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
33. Hayward, J. A.; Reimers, J. R. Unit Cells for the Simulation of Hexagonal Ice J. Chem. Phys. 1997, 106, 1518-1529
34. 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, 10458-10469
35. 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
36. Bowman, J. M.; Carter, S.; Handy, N. C. In Theory and Applications of Computational Chemistry: The First 40 Years; Dykstra, C.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, The Netherlands, 2005; pp 265-283.
37. Bowman, J. M.; Carrington, T.; Meyer, H.-D. Variational Quantum Approaches for Computing Vibrational Energies of Polyatomic Molecules Mol. Phys. 2008, 106, 2145-2182
38. Floriano, M. A.; Klug, D. D.; Whalley, E.; Svensson, E. C.; Sears, V. F.; Hallman, E. D. Direct Determination of Intramolecular O-D Distance in Ice Ih and Ic by Neutron Diffraction Nature 1987, 329, 821-823
39. Császár, A. G.; Czakó, G.; Furtenbacher, T.; Tennyson, J.; Szalay, V.; Shirin, S. V.; Zobov, N. F.; Polyansky, O. L. On Equilibrium Structures of the Water Molecule J. Chem. Phys. 2005, 122, 214305-214315
40. Severson, M. W.; Devlin, J. P.; Buch, V. Librational Modes of Ice. I J. Chem. Phys. 2003, 119, 4449
41. Imoto, S.; Xantheas, S. S.; Saito, S. Molecular Origin of the Difference in the HOH Bend of the IR Spectra between Liquid Water and Ice J. Chem. Phys. 2013, 138, 054506