Atmospheric significance of water clusters and ozone-water complexes

Journal of Physical Chemistry A

Volumn 117, Issue 40, 2013, Pages 10381-10396

  Anglada, Josep M ^a   Hoffman, Gerald J ^b   Slipchenko, Lyudmila V ^c   M costa, Marilia ^d   Ruiz López, Manuel F ^d   Francisco, Joseph S ^c  

^a INSTITUTE OF ADVANCED CHEMISTRY OF CATALONIA IQAC CSIC   (Spain)

^b EDINBORO UNIVERSITY OF PENNSYLVANIA   (United States)

^c PURDUE UNIVERSITY   (United States)

^d UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX STRUCTURE; HUMID CONDITIONS; HYDROGEN-BONDED COMPLEXES; ORDERS OF MAGNITUDE; STABILIZING FACTORS; VAN DER WAALS INTERACTIONS; WATER CLUSTER; WATER DIMERS;

BINDING ENERGY; DIMERS; HYDROGEN BONDS; MOLECULES; VAN DER WAALS FORCES;

OZONE;

EID: 84885603921     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp407282c     Document Type: Article

References (123)

1. Stockwell, W. R.; Lawson, C. V.; Saunders, E.; Goliff, W. S. A Review of Tropospheric Atmospheric Chemistry and Gas-Phase Chemical Mechanisms for Air Quality Modeling Atmosphere 2012, 3, 1-32
2. Buszek, R. J.; Francisco, J. S.; Anglada, J. M. Water Effects on Atmospheric Reactions Int. Rev. Phys. Chem. 2011, 30, 335-369
3. 2O Complexes with Oxidants ChemPhysChem 2005, 6, 392-412
4. Staikova, M.; Donaldson, D. J. Water Complexes as Catalysts in Atmospheric Reactions Phys. Chem. Earth, Part C: Sol., Terr. Planet. Sci. 2001, 26, 473-478
5. Vaida, V.; Kjaergaard, H. G.; Feierabend, K. J. Hydrated Complexes: Relevance to Atmospheric Chemistry and Climate Int. Rev. Phys. Chem. 2003, 22, 203-219
6. Vaida, V. Perspective: Water Cluster Cediated Atmospheric Chemistry J. Chem. Phys. 2011, 135, 020901
7. Anglada, J. M.; Gonzalez, J.; Torrent-Sucarrat, M. Effects of the Substituents on the Reactivity of Carbonyl Oxides. A Theoretical Study on the Reaction of Substituted Carbonyl Oxides with Water Phys. Chem. Chem. Phys. 2011, 13, 13034-13045
8. Vaida, V.; Daniel, J. S.; Kjaergaard, H. G.; Goss, L. M.; Tuck, A. F. Atmospheric Absorption of near Infrared and Visible Solar Radiation by the Hydrogen Bonded Water Dimer Q. J. R. Meteorolog. Soc 2001, 127, 1627-1643
9. Anglada, J. M.; Gonzalez, J. Different Catalytic Effects of a Single Water Molecule: The Gas-Phase Reaction of Formic Acid with Hydroxyl Radical in Water Vapor ChemPhysChem 2009, 10, 3034-3045
10. n; (n = 1, 3) Clusters: Reaction Mechanisms and Tunneling Effects Theor. Chem. Acc. 2011, 128, 579-592
11. Torrent-Sucarrat, M.; Francisco, J. S.; Anglada, J. M. Sulfuric Acid as Autocatalyst in the Formation of Sulfuric Acid J. Am. Chem. Soc. 2012, 134, 20632-20644
12. Jorgensen, S.; Kjaergaard, H. G. Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products J. Phys. Chem. A 2010, 114, 4857-4863
13. Thomsen, D. L.; Kurten, T.; Jorgensen, S.; Wallington, T. J.; Baggesen, S. B.; Aalling, C.; Kjaergaard, H. G. On the Possible Catalysis by Single Water Molecules of Gas-Phase Hydrogen Abstraction Reactions by OH radicals Phys. Chem. Chem. Phys. 2012, 14, 12992-12999
14. Morrell, T. E.; Shields, G. C. Atmospheric Implications for Formation of Clusters of Ammonium and 1-10 Water Molecules J. Phys. Chem. A 2010, 114, 4266-4271
15. Jorgensen, S.; Jensen, C.; Kjaergaard, H. G.; Anglada, J. M. The Gas-Phase Reaction of Methane Sulfonic Acid with the Hydroxyl Radical without and with Water Vapor Phys. Chem. Chem. Phys. 2013, 15, 5140-5150
16. Frost, G.; Vaida, V. Atmospheric Implications of the Photolysis of the Ozone-Water Weakly-Bound Complex J. Geophys. Res. Atmos. 1995, 100 (D9) 18803-18809
17. Vaida, V.; Kjaergaard, H. G.; Hintze, P. E.; Donaldson, D. J. Photolysis of Sulfuric Acid Vapor by Visible Solar Radiation Science 2003, 299, 1566-1568
18. Vaida, V.; Donaldson, D. J.; Strickler, S. J.; Stephens, S. L.; Birks, J. W. A Reinvestigation of the Electronic-spectra of Ozone-Codensed Phase Effects J. Phys. Chem. 1989, 93, 506-508
19. Buckley, P. T.; Birks, J. W. Evaluation of Visible-Light Photolysis of Ozone-Water Cluster Molecules as a Source of Atmospheric Hydroxyl Radical and Hydrogen Peroxide Atmos. Environ. 1995, 29, 2409-2415
20. Jin, B.; Su, M.-N.; Lin, J. J.-M. Does Ozone-Water Complex Produce Additional OH Radicals in the Atmosphere? J. Phys. Chem. A 2012, 116, 12082-12088
21. Nelander, B. Matrix-Isolation Studies of Water Complexes J. Mol. Struct. 1990, 222, 121-126
22. Ceponkus, J.; Uvdal, P.; Nelander, B. Water Tetramer, Pentamer, and Hexamer in Inert Matrices J. Phys. Chem. A 2012, 116, 4842-4850
23. Pugliano, N.; Saykally, R. J. Measurements of Quantum Tunneling Between Chiral Isomers of the Cyclic Water Trimer Science 1992, 257, 1937-1940
24. Paul, J. B.; Collier, C. P.; Saykally, R. J.; Scherer, J. J.; Okeefe, A. Direct Measurement of Water Cluster Concentrations by Infrared Cavity Ringdown Laser Absorption Spectroscopy J. Phys. Chem. A 1997, 101, 5211-5214
25. Ludwig, R. Water: From Custers to the Bulk Angew. Chem., Int. Ed. 2001, 40, 1808-1827
26. Keutsch, F. N.; Saykally, R. J. Water clusters: Untangling the Mysteries of the Liquid, one Molecule at a Time Proc. Natl. Acad. Sci. 2001, 98, 10533-10540
27. Keutsch, F. N.; Cruzan, J. D.; Saykally, R. J. The Water Trimer Chem. Rev. 2003, 103, 2533-2577
28. 2, by Velocity Map Imaging J. Chem. Phys. 2011, 134, 211101
29. 2O Vapors by Measurements of Thermal-Conductivity J. Chem. Phys. 1979, 71, 2703-2711
30. Bondarenko, G. V.; Gorbaty, Y. E. An Infrared Study of Water-Vapor in the Temperature Range 573-723-K-Dimerization Enthalpy and Absorption Intensities for Monomer and Dimer Mol. Phys. 1991, 74, 639-647
31. Jin, Y. S.; Ikawa, S. Near-Infrared Spectroscopic Study of Water at High Temperatures and Pressures J. Chem. Phys. 2003, 119, 12432-12438
32. Nakayama, T.; Fukuda, H.; Kamikawa, T.; Sakamoto, Y.; Sugita, A.; Kawasaki, M.; Amano, T.; Sato, H.; Sakaki, S.; Morino, I.; Inoue, G. Effective Interaction Energy of Water Dimer at Room Temperature: An Experimental and Theoretical Study J. Chem. Phys. 2007, 127, 134302
33. Klopper, W.; van Duijneveldt-van de Rijdt, J.; van Duijneveldt, F. B. Computational Determination of Equilibrium Geometry and Dissociation Energy of the Water Dimer Phys. Chem. Chem. Phys. 2000, 2, 2227-2234
34. Dunn, M. E.; Pokon, E. K.; Shields, G. C. Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry J. Am. Chem. Soc. 2004, 126, 2647-2653
35. 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
36. n (n = 2-10) J. Phys. Chem. A 2010, 114, 11725-11737
37. Temelso, B.; Archer, K. A.; Shields, G. C. Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections J. Phys. Chem. A 2011, 115, 12034-12046
38. Xantheas, S. S.; Dunning, T. H. The Structure of the Water Trimer from Ab Initio Calculations J. Chem. Phys. 1993, 98 (10) 8037-8040
39. n, n = 1-6.1. Optimal Structures and Vibrational Spectra J. Chem. Phys. 1993, 99, 8774-8792
40. Xantheas, S. S.; Burnham, C. J.; Harrison, R. J. Development of Transferable Interaction Models for Water. II. Accurate Energetics of the First Few Water Clusters from First Principle J. Chem. Phys. 2002, 116, 1943
41. Loboda, O. A.; Goncharuk, V. V. Ab Initio Calculations of Water Clusters. The Vibratory Analysis and Isotopic Effect J. Water Chem. Technol. 2009, 31, 98-109
42. 2O)(n) (n = 2-34) Int. J. Quantum Chem. 2010, 110, 1923-1937
43. Cobar, E. A.; Horn, P. R.; Bergman, R. G.; Head-Gordon, M. Examination of the Hydrogen-Bonding Networks in Small Water Clusters (n = 2-5, 13, 17) Using Absolutely Localized Molecular Orbital Energy Decomposition Analysis Phys. Chem. Chem. Phys. 2012, 14, 15328-15339
44. Gillan, M. J.; Manby, F. R.; Towler, M. D.; Alfè, D. Assissing the Accuracy of Quantum Monte Carlo and Density Functional Theory for Energetics of Small Water Clusters J. Chem. Phys. 2012, 136, 244105
45. 3. 2. Benchmark Studies and Interaction Energies J. Chem. Phys. 1995, 103, 1085
46. Xantheas, S. S. Cooperativity and Hydrogen Bonding Network in Water Clusters Chem. Phys. 2000, 258, 225-231
47. Daniel, J. S.; Solomon, S.; Kjaergaard, H. G. Atmospheric Water Vapor Complexes and the Continuum Geophys. Res. Lett. 2004, 31, L06118
48. Salmi, T.; HÃnninen, V.; Garden, A. L.; Kjaergaard, H. G.; Tennyson, J.; Halonen, L. Correction to the Calculation of the O-H Stretching Vibrational Overtone Spectrum of the Water Dimer J. Phys. Chem. A 2012, 116, 796-797
49. 2O Chem. Phys. Lett. 2011, 513, 167-172
50. Garden, A. L.; Halonen, L.; Kjaergaard, H. G. Calculated Band Profiles of the OH-Stretching Transitions in Water Dimer J. Phys. Chem. A 2008, 112, 7439-7447
51. Headrick, J. E.; Vaida, V. Significance of Water Complexes in the Atmosphere Phys. Chem. Earth, Part C: Sol. Terr. Planet. Sci. 2001, 26, 479-486
52. Daniel, J. S.; Solomon, S.; Kjaergaard, H. G.; Schofield, D. P. Atmospheric Water Vapor Complexes and the Continuum Geophys. Res. Lett. 2004, 31, L06118
53. Schenter, G. K.; Kathmann, S. M.; Garrett, B. C. Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation Phys. Rev. Lett. 1999, 82, 3484-3487
54. 2O: Importance of the Second Water Molecule J. Am. Chem. Soc. 1994, 116, 10316-10317
55. Kolb, C. E.; Jayne, J. T.; Worsnop, D. R.; Molina, M. J.; Meads, R. F.; Viggiano, A. A. Gas-Phase Reaction of Sulfur-Trioxide with Water-Vapor J. Am. Chem. Soc. 1994, 116, 10314-10315
56. Gebbie, H. A.; Burrough, Wj; Chamberl, J.; Harries, J. E.; Jones, R. G. Dimers of Water Molecule in the Earth's Atmosphere Nature 1969, 221 (5176) 143-145
57. Tretyakov, M. Y.; Serov, E. A.; Koshelev, M. A.; Parshin, V. V.; Krupnov, A. F. Water Dimer Rotationally Resolved Millimeter-Wave Spectrum Observation at Room Temperature Phys. Rev. Lett. 2013, 110, 093001
58. Finlayson-Pitts., B.; J. Pitts, J. Chemistry of the Upper and Lower Atmosphere. Theory, Experiments, and Applications; Academic Press: San Diego, 2000.
59. x Radicals in Aqueous Solution from Combined Quantum/Classical Molecular Dynamics Simulations J. Chem. Phys. 2006, 124, 194502
60. -Anion a Key Species in the Aqueous-Phase Decomposition of Ozone? Chem. Eur. J. 2012, 18, 13435-13445
61. 2 J. Phys. Chem. A 2004, 108, 11573-11579
62. Donaldson, D. J.; Valsaraj, K. T. Adsorption and Reaction of Trace Gas-Phase Organic Compounds on Atmospheric Water Film Surfaces: A Critical Review Environ. Sci. Technol. 2010, 44, 865-873
63. Schriver, L.; Barreau, C.; Schriver, A. Infrared Spectroscopic and Photochemical Study of Water-Ozone Complexes in Solid Argon Chem. Phys. 1990, 140, 429-438
64. 2O J. Mol. Spectrosc. 1991, 146, 493-512
65. 2O Dimer J. Chem. Phys. 1994, 100, 4200-4210
66. Tsuge, M.; Tsuji, K.; Kawai, A.; Shibuya, K. Infrared Spectroscopy of Ozone-Water Complex in a Neon Matrix J. Phys. Chem. A 2007, 111, 3540-3547
67. Zakharov, I. I.; Kolbasina, O. I.; Semenyuk, T. N.; Tyupalo, N. F.; Zhidomirov, G. M. Molecular Ozone-Water Complex. Ab Initio Calculation with Inculsion of the Electron Correlation J. Struct. Chem. 1993, 34, 359-362
68. 2O: An Ab Initio study Inorg. Chem. 2003, 42, 2188-2190
69. n (n = 1-4) Inorg. Chim. Acta 2005, 358, 288-294
70. Tachikawa, H.; Abe, S. Spectral Shifts of Ozone Molecule by the Complex Formation with a Water Molecule Chem. Phys. Lett. 2006, 432, 409-413
71. Ryabinkin, I. G.; Novakovskaya, Y. V.; Stepanov, N. F. Possible Transformations of the Ozone Molecule in the Presence of Water Associates Russ. J. Phys. Chem. 2006, 80, 106-114
72. Loboda, O. A.; Goncharuk, V. V. Theoretical Research into Interaction of Water Clusters with Ozone J. Water Chem. Technol. 2009, 31, 213-219
73. Kumar, P.; Sathyamurthy, N. An Ab Initio Quantum Chemical Investigation of the Structure and Stability of Ozone-Water Complexes Chem. Phys. 2013, 415, 214-221
74. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. General Atomic and Molecular Electronic-Structure System J. Comput. Chem. 1993, 14, 1347-1363
75. Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry, the First Forty Years; Dykstra, C. E.; Frenking, K. S. K.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; pp 1167-1189.
76. Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. An Effective Fragment Method for Modeling Solvent Effects in Quantum Mechanical Calculations J. Chem. Phys. 1996, 105, 1968-1986
77. Adamovic, I.; Freitag, M. A.; Gordon, M. S. Density Functional Theory Based Effective Fragment Potential Method J. Chem. Phys. 2003, 118, 6725-6732
78. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry J. Phys. Chem. A 2001, 105, 293-307
79. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab-Initio Calculation of Vibrational Absorption ans Circular-Dichroism Spectra Using Density-Functional Force-Fields J. Phys. Chem. 1994, 98, 11623-11627
80. Dunning, T. H.; J.; Hay, P. J. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 2.
81. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular-Orbital Methods 0.20. Basis Set For Correlated Wave-Functions J. Chem. Phys. 1980, 72, 650-654
82. Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-Consistent Molecular Orbital methods 25: Supplementary Functions for Gaussian Basis Sets J. Chem. Phys. 1984, 80, 3265-3269
83. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. In Ab Initio Molecular Orbital Theory; John Wiley: New York, 1986; pp 86-87.
84. Dunning, T. H. J. Gaussian-Basis Sets for Use in Correlated Molecular Calculations 1. The Atmo Boron Trough Neon and Hydrogend J. Chem. Phys. 1989, 90, 1007
85. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron-Affinities of the 1 St-Row Atoms Revisited-Systematic Basis-Sets and Wave-Functions J. Chem. Phys. 1992, 96, 6796-6806
86. Cizek, J. On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules Adv. Chem. Phys. 1969, 14, 35
87. Barlett, R. J. Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules Annu. Rev. Phys. Chem. 1981, 32, 359-401
88. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces Int. J. Quantum Chem. 1978, 14, 545-560
89. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. Quadratic Configuration Interaction: Reply to Commant by Paldus, Cizek, and Jeziorski J. Chem. Phys. 1989, 90, 4635-4636
90. Bak, K. L.; Gauss, J.; Jorgensen, P.; Olsen, J.; Helgaker, T.; Stanton, J. F. The Accurate Determination of Molecular Equilibrium Structures J. Chem. Phys. 2001, 114, 6548-655
91. 2 Reaction Mechanism: High Level Ab-Initio Characterizations J. Phys. Chem. A 2000, 104, 9823-9840
92. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; J.; Vreven; T.; Kudin; K. N.; Burant, Gaussian 03, Revision C.01; Gaussian, Inc.: Wallingford, CT, 2004.
93. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactioins from a Natural Bond orbital, Donor-Acceptor Viewpoint Chem. Rev. 1988, 88, 899-926
94. Bader, R. F. W. Atoms in Molecules. A Quantum theory; Clarendon Press: Oxford, 1995; Vol. 22.
95. Bader, R. F. W. AIMPAC, http://www.chemistry.mcmaster.ca/aimpac: downloaded May 2002.
96. Mills, N. J. Am. Chem. Soc. 2006, 128, 13649-13650 ChemDraw Ultra 10.0; CambridgeSoft: Cambridge, MA; www.cambridgesoft.com
97. Hunter, J. D. Matplotlib: A 2D Graphivs Environbment Comput. Sci. Eng 2007, 9, 90-95
98. Gordon, M. S.; Slipchenko, L. V.; Li, H.; Jensen, J. H. The Effective Fragment Potential: A General Method for Predicting Intermolecular Forces Ann. Rep. Comput. Chem. 2007, 3, 177-193
99. Ghosh, D.; Kosenkov, D.; Vanovschi, V.; Williams, C. F.; Herbert, J. M.; Gordon, M. S.; Schmidt, M. W.; Slipchenko, L. V.; Krylov, A. I. Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers J. Phys. Chem. A 2010, 114, 12739-12754
100. Freitag, M. A.; Gordon, M. S.; Jensen, J. H.; Stevens, W. J. Evaluation of Charge Penetration Between Distributed Multipolar Expansions J. Chem. Phys. 2000, 112, 7300-7306
101. Slipchenko, L. V.; Gordon, M. S. Electrostatic Energy in the Effective Fragment Potential Method: Theory and Application to Benzene Dimer J. Comput. Chem. 2007, 28, 276-291
102. Slipchenko, L. V.; Gordon, M. S. Damping Functions in the Effective Fragment Potential Method Mol. Phys. 2009, 107, 999-1016
103. Flick, J. C.; Kosenkov, D.; Hohenstein, E. G.; Sherrill, C. D.; Slipchenko, L. V. Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set J. Chem. Theor. Comput. 2012, 8, 2835-2843
104. Hands, M. D.; Slipchenko, L. V. Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water-tert-Butanol Mixtures J. Phys. Chem. B 2012, 116 (9) 2775-2786
105. Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-Consistent Molecular-Orbital Methods 0.12. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular-Orbital Studies of Organic-Molecules J. Chem. Phys. 1972, 56, 2257
106. Hariharan, P. C.; Pople, J. A. Influence of Polarization Functions on Molecular-Orbital Hydrogenation Energies Theor. Chim. Acta 1973, 28, 213-222
107. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. Efficient Diffuse Function-Augmented Basis-Sets for Anion Calculations 0.3. The 3-21+G Basis Set for 1st-Row Elements, Li-F J. Comput. Chem. 1983, 4, 294-301
108. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular-Orbital Methods 0.20. Basis Set for Correlated Wave-Functions J. Chem. Phys. 1980, 72, 650-654
109. Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-Consistent Molecular-Orbital Methods 0.25. Supplementary Functions for Gaussian-Basis Sets J. Chem. Phys. 1984, 80 (7) 3265-3269
110. Odutola, J. A.; Dyke, T. R. Partially Deuterated Water Dimers-Microwave-Spectra and Structure J. Chem. Phys. 1980, 72, 5062-5070
111. Lane, J. R.; Kjaergaard, H. G. Explicitly Correlated Intermolecular Sistances and Interaction Energies of Hydrogen Bonded Complexes J. Chem. Phys. 2009, 131, 034307
112. Ruscic, B., Active Thermochemical Tables: Water and Water Dimer. J. Phys. Chem. A 2013, published in the web at July 8, 2013. DOI: 10.1021/jp403197t.
113. Steiner, T. The Hydrogen Bond in the Solid State Angew. Chem., Int. Ed. 2002, 41, 48-76
114. Koch, U.; Popelier, P. L. A. Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge-Density J. Phys. Chem. 1995, 99, 9747-9754
115. Bone, R. G. A.; Bader, R. F. W. Identifying and Analyzing Intermolecular Bonding Interactions in van der Waals Molecules J. Phys. Chem. 1996, 100, 10892-10911
116. Tsyganenko, A. A.; Storozheva, E. N.; Manoilova, O. V. Manifestations of the Acidity of Adsorbed Molecules in H-Bonded Complexes with Silanol Groups: Lewis Acidity of Ozone Catal. Today 2001, 70 (1-3) 59-71
117. Anglada, J. The Gas Phase HO-Initiated Oxidation of Furan: A Theoretical Investigation on the Reaction Mechanism The Open Chemical Physics Journal 2008, 1, 80-93
118. Merrick, J. P.; Moran, D.; Radom, L. An Evaluation of Harmonic Vibrational Frequency Scale Factors J. Phys. Chem. A 2007, 111, 11683-11700
119. Pfeilsticker, K.; Lotter, A.; Peters, C.; Bosch, H. Atmospheric Detection of Water Dimers Via Near-InfraredAbsorption Science 2003, 300, 2078-2080
120. -1: Evidence for Water Dimers Q. J. R. Meteorol. Soc. 2004, 130, 2391-2408
121. Scribano, Y.; Goldman, N.; Saykally, R. J.; Leforestier, C. Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible Potential J. Phys. Chem. A 2006, 110, 5411-5419
122. Vaida, V.; Headrick, J. E. Physicochemical Properties of Hydrated Complexes in the Earth's Atmosphere J. Phys. Chem. A 2000, 104, 5401-5412
123. Goldman, N.; Fellers, R. S.; Leforestier, C.; Saykally, R. J. Water Dimers in the Atmosphere: Equilibrium Constant for Water Dimerization from the VRT (ASP-W) Potential Surface J. Phys. Chem. A 2001, 105, 515-519