Local Mode Approach to OH Stretch Spectra of Benzene-(H2O)n Clusters, n = 2-7

Journal of Physical Chemistry A

Volumn 119, Issue 38, 2015, Pages 9917-9930

  Tabor, Daniel P ^a   Kusaka, Ryoji ^b   Walsh, Patrick S ^b   Zwier, Timothy S ^b   Sibert, Edwin L ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; HYDROGEN BONDS; ISOMERS; MOLECULES; SPECTROSCOPY;

ACCURATE MODELING; BENZENE MOLECULES; EMPIRICAL PARAMETERS; FERMI COUPLINGS; FORBIDDEN TRANSITIONS; HYDROGEN BONDED NETWORK; INFRARED SPECTRUM; MODEL HAMILTONIANS;

HAMILTONIANS;

EID: 84942342376     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b06954     Document Type: Article

References (84)

1. Gadre, S. R.; Yeole, S. D.; Sahu, N. Quantum Chemical Investigations on Molecular Clusters Chem. Rev. 2014, 114, 12132-12173 10.1021/cr4006632
2. 20 Isomers of Exceptional Stability: a Drop-Like and a Face-Sharing Pentagonal Prism Cluster Phys. Chem. Chem. Phys. 2014, 16, 26691-26696 10.1039/C4CP03642E
3. Buck, U.; Pradzynski, C. C.; Zeuch, T.; Dieterich, J. M.; Hartke, B. A Size Resolved Investigation of Large Water Clusters Phys. Chem. Chem. Phys. 2014, 16, 6859-6871 10.1039/c3cp55185g
4. 2 J. Chem. Phys. 2003, 118, 1221-1229 10.1063/1.1529177
5. n Clusters in the Neighborhood of the n = 20 Magic Number J. Chem. Phys. 2005, 123, 164309 10.1063/1.2074487
6. Kamarchik, E.; Wang, Y.; Bowman, J. M. Quantum Vibrational Analysis and Infrared Spectra of Microhydrated Sodium Ions Using an Ab Initio Potential J. Chem. Phys. 2011, 134, 114311 10.1063/1.3567186
7. Heine, N.; Kratz, E. G.; Bergmann, R.; Schofield, D. P.; Asmis, K. R.; Jordan, K. D.; McCoy, A. B. Vibrational Spectroscopy of the Water-Nitrate Complex in the O-H Stretching Region J. Phys. Chem. A 2014, 118, 8188-8197 10.1021/jp500964j
8. 2O)n = 1-5 (M = Mg, Ca) Clusters: Spectral Manifestations of a Mobile Proton Defect in the First Hydration Shell J. Phys. Chem. A 2014, 118, 7590-7597 10.1021/jp504139j
9. + in the Smallest Droplet of Dissociated HCl Acid Phys. Chem. Chem. Phys. 2015, 17, 6222-6226 10.1039/C4CP05685J
10. x=2-5Ar cluster ions for M = Li, Na, K, and Cs J. Am. Chem. Soc. 2008, 130, 15381-15392 10.1021/ja803665q
11. nAr (M = Li, Na, K, Rb, and Cs; n = 3-5) Using Infrared Photodissociation Spectroscopy and Thermodynamic Analysis J. Phys. Chem. A 2015, 119, 2037-2051 10.1021/jp509694h
12. n, n = 1-6. I. Optimal Structures and Vibrational Spectra J. Chem. Phys. 1993, 99, 8774-8792 10.1063/1.465599
13. 4 water Octamer Isomers: High-Level Electronic Structure and Empirical Potential Results J. Chem. Phys. 2004, 120, 823-828 10.1063/1.1626624
14. 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 10.1021/jp077376k
15. Ramírez, F.; Hadad, C.; Guerra, D.; David, J.; Restrepo, A. Structural Studies of the Water Pentamer Chem. Phys. Lett. 2011, 507, 229-233 10.1016/j.cplett.2011.03.084
16. Howard, J. C.; Tschumper, G. S. Wavefunction Methods for the Accurate Characterization of Water Clusters Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 199-224 10.1002/wcms.1168
17. Lane, J. R. CCSDTQ Optimized Geometry of Water Dimer J. Chem. Theory Comput. 2013, 9, 316-323 10.1021/ct300832f
18. n, n = 2-6, and Several Hexamer Local Minima at the CCSD(T) Level of Theory J. Chem. Phys. 2013, 139, 114302 10.1063/1.4820448
19. n=2, 3, 4, 5, 6 J. Chem. Theory Comput. 2015, 11, 2126-2136 10.1021/acs.jctc.5b00225
20. 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 10.1063/1.2837299
21. Qian, P.; Lu, L.-n.; Song, W.; Yang, Z.-z. Study of Water Clusters in the n = 2-34 Size Regime, Based on the ABEEM/MM Model Theor. Chem. Acc. 2009, 123, 487-500 10.1007/s00214-009-0569-1
22. Kumar, R.; Wang, F.-F.; Jenness, G. R.; Jordan, K. D. A Second Generation Distributed Point Polarizable Water Model J. Chem. Phys. 2010, 132, 014309 10.1063/1.3276460
23. Voora, V. K.; Ding, J.; Sommerfeld, T.; Jordan, K. D. A Self-Consistent Polarization Potential Model for Describing Excess Electrons Interacting with Water Clusters J. Phys. Chem. B 2013, 117, 4365-4370 10.1021/jp306940k
24. Pruitt, S. R.; Bertoni, C.; Brorsen, K. R.; Gordon, M. S. Efficient and Accurate Fragmentation Methods Acc. Chem. Res. 2014, 47, 2786-2794 10.1021/ar500097m
25. Sahu, N.; Gadre, S. R. Molecular Tailoring Approach: A Route for Ab Initio Treatment of Large Clusters Acc. Chem. Res. 2014, 47, 2739-2747 10.1021/ar500079b
26. Slipchenko, L. V.; Gordon, M. S. Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study J. Phys. Chem. A 2009, 113, 2092-2102 10.1021/jp808845b
27. 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 10.1063/1.3554905
28. 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 10.1021/ct300913g
29. Babin, 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 10.1021/ct400863t
30. Bowman, J. M.; Wang, Y.; Liu, H.; Mancini, J. S. Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates J. Phys. Chem. Lett. 2015, 6, 366-373 10.1021/jz502196f
31. Pugliano, N.; Saykally, R. Measurement of Quantum Tunneling Between Chiral Isomers of the Cyclic Water Trimer Science 1992, 257, 1937-1940 10.1126/science.1411509
32. Liu, K.; Brown, M. G.; Saykally, R. J. Terahertz Laser Vibration-Rotation Tunneling Spectroscopy and Dipole Moment of a Cage Form of the Water Hexamer J. Phys. Chem. A 1997, 101, 8995-9010 10.1021/jp9707807
33. Keutsch, F. N.; Braly, L. B.; Brown, M. G.; Harker, H. A.; Petersen, P. B.; Leforestier, C.; Saykally, R. J. Water Dimer Hydrogen Bond Stretch, Donor Torsion Overtone, and In-Plane Bend Vibrations J. Chem. Phys. 2003, 119, 8927-8937 10.1063/1.1614774
34. - Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy J. Phys. Chem. A 2004, 108, 64-68 10.1021/jp0309973
35. Steinbach, C.; Andersson, P.; Kazimirski, J. K.; Buck, U.; Buch, V.; Beu, T. A. Infrared Predissociation Spectroscopy of Large Water Clusters: A Unique Probe of Cluster Surfaces J. Phys. Chem. A 2004, 108, 6165-6174 10.1021/jp049276+
36. 20 Clusters Proc. Natl. Acad. Sci. U. S. A. 2014, 111, 18132-18137 10.1073/pnas.1420734111
37. Otto, K. E.; Xue, Z.; Zielke, P.; Suhm, M. A. The Raman Spectrum of Isolated Water Clusters Phys. Chem. Chem. Phys. 2014, 16, 9849-9858 10.1039/c3cp54272f
38. Zischang, J.; Suhm, M. A. The OH Stretching Spectrum of Warm Water Clusters J. Chem. Phys. 2014, 140, 064312 10.1063/1.4865130
39. 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 10.1126/science.1220574
40. Pérez, C.; Lobsiger, S.; Seifert, N. A.; Zaleski, D. P.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Pate, B. H. Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer Chem. Phys. Lett. 2013, 571, 1-15 10.1016/j.cplett.2013.04.014
41. Vernon, M. F.; Krajnovich, D. J.; Kwok, H. S.; Lisy, J. M.; Shen, Y. R.; Lee, Y. T. Infrared Vibrational Predissociation Spectroscopy of Water Clusters by the Crossed Laser-Molecular Beam Technique J. Chem. Phys. 1982, 77, 47-57 10.1063/1.443631
42. Coker, D. F.; Miller, R. E.; Watts, R. O. The Infrared Predissociation Spectra of Water Clusters J. Chem. Phys. 1985, 82, 3554-3562 10.1063/1.448935
43. 7 from a Combined Spectroscopic and Computational Study J. Chem. Phys. 1999, 110, 10649-10652 10.1063/1.479008
44. Nauta, K.; Miller, R. E. Formation of Cyclic Water Hexamer in Liquid Helium: The Smallest Piece of Ice Science 2000, 287, 293-295 10.1126/science.287.5451.293
45. Buck, U.; Huisken, F. Infrared Spectroscopy of Size-Selected Water and Methanol Clusters Chem. Rev. 2000, 100, 3863-3890 10.1021/cr990054v
46. 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, 1109-1122 10.1063/1.1483259
47. 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 10.1039/b400664j
48. 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 10.1021/jz400414a
49. Kamarchik, E.; Bowman, J. M. Quantum Vibrational Analysis of Hydrated Ions Using an Ab Initio Potential J. Phys. Chem. A 2010, 114, 12945-12951 10.1021/jp108255k
50. 2O and Benzene-HOD J. Chem. Phys. 1995, 103, 531-544 10.1063/1.470139
51. n Structures Science 1994, 265, 75-79 10.1126/science.265.5168.75
52. 8 Science 1997, 276, 1678-1681 10.1126/science.276.5319.1678
53. 8 J. Chem. Phys. 1998, 109, 6601-6614 10.1063/1.477346
54. Gruenloh, C. J.; Carney, J. R.; Hagemeister, F. C.; Zwier, T. S.; Wood, J. T.; Jordan, K. D. Resonant ion-dip infrared spectroscopy of benzene-(water)9: Expanding the cube J. Chem. Phys. 2000, 113, 2290-2303 10.1063/1.482044
55. Gierszal, K. P.; Davis, J. G.; Hands, M. D.; Wilcox, D. S.; Slipchenko, L. V.; Ben-Amotz, D. Hydrogen Bonding in Liquid Water J. Phys. Chem. Lett. 2011, 2, 2930-2933 10.1021/jz201373e
56. n, n = 6,7: Benzenes Role in Reshaping Waters Three-Dimensional Networks J. Phys. Chem. Lett. 2015, 6, 1989-1995 10.1021/acs.jpclett.5b00786
57. Jacob, C. R.; Reiher, M. Localizing Normal Modes in Large Molecules J. Chem. Phys. 2009, 130, 084106 10.1063/1.3077690
58. Weymuth, T.; Jacob, C. R.; Reiher, M. A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure J. Phys. Chem. B 2010, 114, 10649-10660 10.1021/jp104542w
59. Child, M.; Lawton, R. Local and Normal Vibrational-States-A Harmonically Coupled Anharmonic-Oscillator Model Faraday Discuss. Chem. Soc. 1981, 71, 273-285 10.1039/dc9817100273
60. Halonen, L. Local Mode Vibrations in Polyatomic Molecules Adv. Chem. Phys. 1998, 104, 41-179 10.1002/9780470141632.ch2
61. Sibert, E. L.; Reinhardt, W. P.; Hynes, J. T. Intramolecular Vibrational Relaxation of {CH} Overtones in Benzene Chem. Phys. Lett. 1982, 92, 455-458 10.1016/0009-2614(82)87038-3
62. Sibert, E. L.; Reinhardt, W. P.; Hynes, J. T. Intramolecular Vibrational Relaxation and Spectra of CH and CD Overtones in Benzene and Perdeuterobenzene J. Chem. Phys. 1984, 81, 1115-1134 10.1063/1.447805
63. Child, M. S. Local Mode Overtone Spectra Acc. Chem. Res. 1985, 18, 45-50 10.1021/ar00110a003
64. 3 Molecules with an Internal-Coordinate Hamiltonian J. Chem. Soc., Faraday Trans. 2 1988, 84, 1371-1388 10.1039/f29888401371
65. Kjaergaard, H. G.; Garden, A. L.; Chaban, G. M.; Gerber, R. B.; Matthews, D. A.; Stanton, J. F. Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches J. Phys. Chem. A 2008, 112, 4324-4335 10.1021/jp710066f
66. 3-Importance of Intermode Anharmonicity Phys. Chem. Chem. Phys. 2013, 15, 114-124 10.1039/C2CP42501G
67. Cheng, X.; Steele, R. P. Efficient Anharmonic Vibrational Spectroscopy for Large molecules Using Local-Mode Coordinates J. Chem. Phys. 2014, 141, 104105 10.1063/1.4894507
68. Sceats, M. G.; Rice, S. A. The Intramolecular Potential of Water Molecules Engaged in Hydrogen Bonding from Analysis of the Overtone Spectrum of Ice I J. Chem. Phys. 1979, 71, 973-982 10.1063/1.438388
69. Rowland, B.; Kadagathur, N. S.; Devlin, J. P.; Buch, V.; Feldman, T.; Wojcik, M. J. Infrared Spectra of Ice Surfaces and Assignment of Surface-Localized Modes From Simulated Spectra of Cubic Ice J. Chem. Phys. 1995, 102, 8328-8341 10.1063/1.468825
70. n, n = 7,10 J. Phys. Chem. A 1999, 103, 4933-4947 10.1021/jp990546b
71. Skinner, J. L.; Auer, B. M.; Lin, Y.-S. Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water Adv. Chem. Phys. 2008, 142, 59-103 10.1002/9780470475935.ch2
72. 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
73. 2O J. Chem. Phys. 1994, 100, 6228-6239 10.1063/1.467086
74. Buchanan, E. G.; Dean, J. C.; Zwier, T. S.; Sibert, E. L. Towards a First-Principles Model of Fermi Resonance in the Alkyl CH Stretch Region: Application to 1,2-Diphenylethane and 2,2,2-Paracyclophane J. Chem. Phys. 2013, 138, 064308 10.1063/1.4790163
75. Buchanan, E. G.; Sibert, E. L.; Zwier, T. S. Ground State Conformational Preferences and CH Stretch-Bend Coupling in a Model Alkoxy Chain: 1,2-Diphenoxyethane J. Phys. Chem. A 2013, 117, 2800-2811 10.1021/jp400691a
76. Kidwell, N. M.; Mehta-Hurt, D. N.; Korn, J. A.; Sibert, E. L.; Zwier, T. S. Ground and Excited State Infrared Spectroscopy of Jet-Cooled Radicals: Exploring the Photophysics of Trihydronaphthyl and Inden-2-ylmethyl J. Chem. Phys. 2014, 140, 214302 10.1063/1.4879550
77. Sibert, E. L.; Tabor, D. P.; Kidwell, N. M.; Dean, J. C.; Zwier, T. S. Fermi Resonance Effects in the Vibrational Spectroscopy of Methyl and Methoxy Groups J. Phys. Chem. A 2014, 118, 11272-11281 10.1021/jp510142g
78. 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 10.1063/1.3700165
79. 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 10.1063/1.3579995
80. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al., Gaussian 09, Revision D.01; Gaussian Inc.: Wallingford, CT, 2009.
81. Benoit, D. M.; Chavagnac, A. X.; Clary, D. C. Speed Improvement of Diffusion Quantum Monte Carlo Calculations on Weakly Bound Clusters Chem. Phys. Lett. 1998, 283, 269-276 10.1016/S0009-2614(97)01396-1
82. Clary, D. C.; Benoit, D. M.; van Mourik, T. H-Densities: A New Concept for Hydrated Molecules Acc. Chem. Res. 2000, 33, 441-447 10.1021/ar9800643
83. Salmi, T.; Kjaergaard, H. G.; Halonen, L. Calculation of Overtone O-H Stretching Bands and Intensities of the Water Trimer J. Phys. Chem. A 2009, 113, 9124-9132 10.1021/jp903088a
84. 2O Ice Ih J. Phys. Chem. B 2012, 116, 13821-13830 10.1021/jp3059239