Global minima of protonated water clusters (H 2O) 20H + revisited

Journal of Physical Chemistry A

Volumn 116, Issue 44, 2012, Pages 10826-10835

  Parkkinen, P ^a   Riikonen, S ^a   Halonen, L ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ATMOSPHERIC REACTIONS; CLUSTER MORPHOLOGY; CLUSTER STRUCTURE; EDGE SHARING; ELECTRON CORRELATION EFFECT; ENERGY CONTRIBUTION; GLOBAL MINIMA; ICE RULE; LOW ENERGY STRUCTURES; MAGIC NUMBERS; MODEL TEMPLATES; PENTAGONAL PRISMS; PERTURBATION THEORY; POLYHEDRAL CLUSTERS; POLYHEDRAL STRUCTURES; PRISMATIC PARTICLES; PROTONATED; PROTONATED CLUSTERS; PROTONATED WATER CLUSTERS; SECOND LEVEL; STRUCTURAL MOTIFS; TOTAL ENERGY; VAN DER WAALS INTERACTIONS;

GRAPH THEORY; MORPHOLOGY; PROTONATION; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

EID: 84868532996     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp307608k     Document Type: Article

References (64)

1. Chem. Phys. Lett. 2000, 324, 279 - 288
2. Nagashima, U.; Shinohara, H.; Nishi, N.; Tanaka, H. Enhanced Stability of Ion-Clathrate Structures for Magic Number Water Clusters J. Chem. Phys. 1986, 84, 209-214
3. n (n = 6 to 27) Clusters Science 2004, 304, 1137-1140
4. Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages Science 2004, 304, 1134-1137
5. Zwier, T. S. The Structure of Protonated Water Clusters Science 2004, 304, 1119-1120
6. Douberly, G. E.; Ricks, A. M.; Duncan, M. A.Infrared Spectroscopy of Perdeuterated Protonated Water Clusters in the Vicinity of the Clathrate Cage J. Phys. Chem. A 2009, 113, 8449-8453
7. 4 Below 1 K: The Smallest Droplet of Acid Science 2009, 324, 1545-1548
8. 20. I. Estimates of MP2/CBS Binding Energies and Comparison with Empirical Potentials J. Chem. Phys. 2004, 121, 2655-2663
9. + Using Density Functional Methods J. Phys. Chem. 1994, 98, 10079-10083
10. Hodges, M. P.; Wales, D. J. Global Minima of Protonated Water Clusters Chem. Phys. Lett. 2000, 324, 279-288
11. + Ion Remain in Cage Cavity? Chem. Phys. Lett. 2000, 319, 440-450
12. James, T.; Wales, D. J. Protonated Water Clusters Described by an Empirical Valence Bond Potential J. Chem. Phys. 2005, 122, 134306
13. Kuo, J.-L.; Klein, M. L. Structure of Protonated Water Clusters: Low-Energy Structures and Finite Temperature Behavior J. Chem. Phys. 2005, 122, 024516
14. + Water Clusters J. Chem. Phys. 2009, 131, 104313
15. Bankura, A.; Chandra, A. A First Principles Theoretical Study of the Hydration Structure and Dynamics of an Excess Proton in Water Clusters of Varying Size and Temperature Chem. Phys. 2011, 387, 92-102
16. Garczarek, F.; Gerwert, K. Functional Waters in Intraprotein Proton Transfer Monitored by FTIR Difference Spectroscopy Nature 2006, 439, 109-112
17. Niedner-Schatteburg, G.; Bondybey, V. E. FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions Chem. Rev. 2000, 100, 4059-4086
18. Yang, X.; Castleman, A. W., Jr. Laboratory Studies of Large Protonated Water Clusters Under the Conditions of Formation of Noctilucent Clouds in the Summer Mesopause J. Geophys. Res. 1991, 96, 22573-22578
19. Kolb, C. E.; Cox, R. A.; Abbatt, J. P. D.; Ammann, M.; Davis, E. J.; Donaldson, D. J.; Garrett, B. C.; George, C.; Griffiths, P. T.; Hanson, D. R. An Overview of Current Issues in the Uptake of Atmospheric Trace Gases by Aerosols and Clouds Atmos. Chem. Phys. 2010, 10, 10561-10605
20. Vaida, V. Perspective: Water Cluster Mediated Atmospheric Chemistry J. Chem. Phys. 2011, 135, 020901
21. 2O: Importance of the Second Water Molecule J. Am. Chem. Soc. 1994, 116, 10316-10317
22. Vöhringer-Martinez, E.; Hansmann, B.; Hernandez, H.; Francisco, J. S.; Troe, J.; Abel, B. Water Catalysis of a Radical-Molecule Gas-Phase Reaction Science 2007, 315, 497-501
23. Lagutschenkov, A.; Fanourgakis, G. S.; Niedner-Schatteburg, G.; Xantheas, S. S. The Spectroscopic Signature of the "All-Surface" to "Internally Solvated" Structural Transition in Water Clusters in the n = 17-21 Size Regime J. Chem. Phys. 2005, 122, 194310
24. Lin, S.-S. Detection of Large Water Clusters by a Low rf Quadrupole Mass Filter Rev. Sci. Instrum. 1973, 44, 516-517
25. Searcy, J. Q.; Fenn, J. B. Clustering of Water on Hydrated Protons in a Supersonic Free Jet Expansion J. Chem. Phys. 1974, 61, 5282-5288
26. James L. Kassner, J.; Hagen, D. E. Comment on "Clustering of Water on Hydrated Protons in a Supersonic Free Jet Expansion" J. Chem. Phys. 1976, 64, 1860-1861
27. Sloan, E. D. Clathrate Hydrates of Natural Gases; Marcel Dekker: New York, 1998.
28. + J. Chem. Phys. 1991, 94, 3268-3270
29. 20 Can. J. Chem. Eng. 2012, 90, 843-851
30. McDonald, S.; Ojamäe, L.; Singer, S. J. Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters J. Phys. Chem. A 1998, 102, 2824-2832
31. Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-Space Grid Implementation of the Projector Augmented Wave Method Phys. Rev. B 2005, 71, 035109
32. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dułak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A. Electronic Structure Calculations with GPAW: A Real-Space Implementation of the Projector Augmented-Wave Method J. Phys.: Condens. Matter 2010, 22, 253202
33. TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
34. Kuo, J.; Coe, J.; Singer, S.; Band, Y.; Ojamäe, L. On the Use of Graph Invariants for Efficiently Generating Hydrogen Bond Topologies and Predicting Physical Properties of Water Clusters and Ice J. Chem. Phys. 2001, 114, 2527-2540
35. Gregory, J. K.; Clary, D. C.; Liu, K.; Brown, M. G.; Saykally, R. J. TheWater Dipole Moment in Water Clusters Science 1997, 275, 814-817
36. Anick, D. J. Application of Database Methods to the Prediction of B3LYP-Optimized Polyhedral Water Cluster Geometries and Electronic Energies J. Chem. Phys. 2003, 119, 12442-12456
37. Kirov, M. V.; Fanourgakis, G. S.; Xantheas, S. S. Identifying the Most Stable Networks in Polyhedral Water Clusters Chem. Phys. Lett. 2008, 461, 180-188
38. Eigen, M. Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: Elementary Processes Angew. Chem., Int. Ed. Engl. 1964, 3, 1-19
39. Marx, D. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations ChemPhysChem 2006, 7, 1848-1870
40. Marx, D.; Chandra, A.; Tuckerman, M. E. Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton Chem. Rev. 2010, 110, 2174-2216
41. Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. The Nature of the Hydrated Excess Proton in Water Nature 1999, 397, 601-604
42. Hassanali, A. A.; Cuny, J.; Ceriotti, M.; Pickard, C. J.; Parrinello, M. The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates J. Am. Chem. Soc. 2012, 134, 8557-8569
43. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. Ab Initio Simulations of Water and Water Ions J. Phys.: Condens. Matter 1994, 6, A93
44. Swanson, J. M. J.; Simons, J. Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton J. Phys. Chem. B 2009, 113, 5149-5161
45. Desiraju, G. R. Hydrogen Bridges in Crystal Engineering: Interactions without Borders Acc. Chem. Res. 2002, 35, 565-573
46. 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
47. Kelkkanen, A. K.; Lundqvist, B. I.; Nørskov, J. K. Density Functional for van derWaals Forces Accounts for Hydrogen Bond in Benchmark Set of Water Hexamers J. Chem. Phys. 2009, 131, 046102
48. Wales, D. J.; Doye, J. P. K.; Dullweber, A.; Naumkin, F. Y.; Hodges, M. P. Global Minima of Protonated Water Clusters. http://www-wales.ch.cam.ac.uk/ CCD.html (2012).
49. Buch, V.; Milet, A.; Vácha, R.; Jungwirth, P.; Devlin, J. P. Water Surface Is Acidic Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 7342-7347
50. Lee, K.; Murray, E. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-Accuracy van der Waals Density Functional Phys. Rev. B 2010, 82, 081101
51. 6 Clusters J. Chem. Phys. 2010, 132, 134303
52. Bahn, S. R.; Jacobsen, K. W. An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code Comput. Sci. Eng. 2002, 4, 56-66
53. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
54. Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
55. Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
56. Rappoport, D.; Furche, F. Property-Optimized Gaussian Basis Sets for Molecular Response Calculations J. Chem. Phys. 2010, 133, 134105
57. Häser, M.; Ahlrichs, R. Improvements on the Direct SCF Method J. Comput. Chem. 1989, 10, 104-111
58. Hättig, C.; Weigend, F. CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation J. Chem. Phys. 2000, 113, 5154-5161
59. Hättig, C.; Hellweg, A.; Kohn, A. Distributed Memory Parallel Implementation of Energies and Gradients for Second-Order Moller-Plesset Perturbation Theory with the Resolution-of-Theidentity Approximation Phys. Chem. Chem. Phys. 2006, 8, 1159-1169
60. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
61. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, Molecules, Solids, And Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
62. 2O Hydrogen Bonding in Density-Functional Theory Phys. Rev. B 1997, 55, R10157-R10160
63. n, n = 1-6. III. Comparison of Density Functional with MP2 Results J. Chem. Phys. 1995, 102, 4505-4517
64. Lovas, F. J. Microwave Spectral Tables II. Triatomic Molecules J. Phys. Chem. Ref. Data 1978, 7, 1445-1750