Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H 2O) 20 and (H 3O) +(H 2O) 20

Canadian Journal of Chemical Engineering

Volumn 90, Issue 4, 2012, Pages 843-851

  Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Modelling and simulation studies

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); ENERGY ISOMERS; FLEXIBLE MODEL; GLOBAL MINIMA; HIERARCHICAL APPROACH; HYDROGEN BONDING NETWORK; HYDRONIUM IONS; INTERACTION POTENTIALS; IR SPECTRUM; MODELLING AND SIMULATIONS; NANO-NETWORKS; O-H BOND; SECOND ORDERS; SPECTROSCOPIC FEATURES; STRUCTURAL ARRANGEMENT;

DENSITY FUNCTIONAL THEORY; NANOCLUSTERS;

ISOMERS;

EID: 84863543729     PISSN: 00084034     EISSN: 1939019X     Source Type: Journal    
DOI: 10.1002/cjce.21645     Document Type: Article

References (57)

1. Anick, D. J., " Polyhedral Water Clusters, I: Formal Consequneces of the Ice Rules, " J. Mol. Struct. (Theochem.) 587, 87- 96 (2002a).
2. Anick, D. J., " Polyhedral Water Clusters, II: Correlations of Connectivity Parameters with Electronic Energy and Hydrogen Bond Lengths, " J. Mol. Struct. (Theochem.) 587, 97- 110 (2002b).
3. Anick, D. J., " Application of Database Methods to the Prediction of B3LYP-Optimised Polyhedral Water Cluster Geometries and Electronic Energies, " J. Chem. Phys. 119, 12442- 12456 (2003).
4. Anick, D. J., " O-H Stretch Modes of Dodecahedral Water Clusters: A Statistical Ab Initio Study, " J. Phys. Chem. 110, 5135- 5143 (2006).
5. Baker, O. M. and M. Karplus, " The Topology of Multidimensional Potential Energy Surfaces: Theory and Application to Peptide Structure and Kinetics, " J. Chem. Phys. 106, 1495- 1517 (1997).
6. Becke, A. D., " Density-Functional Thermochemistry: The Role of Exact Exchange, " J. Chem. Phys. 98, 5648- 5652 (1993).
7. Bernal, J. D. and R. H. Fowler, " A Theory of Water and Ionic Solution, With Particular Reference to Hydrogen and Hydroxyl Ions, " J. Chem. Phys. 1, 515- 548 (1933).
8. Burnham, C. J., J. Li, S. S. Xantheas and M. Leslie, " The Parametrisation of a Thole-Type All-Atom Polarisable Water Model From First Principles and Its Application to the Study of Water Clusters (n=2-21) and the Phonon Spectrum of Ice Ih, " J. Chem. Phys. 110, 4566- 4581 (1999).
9. Burnham, C. J. and S. S. Xantheas, " Development of Transferable Interaction Potentials for Water: IV. A Flexible, All-Atom Polarisable Potential (TTM2-F) Based on Geometry Dependent Charges Derived From an Ab Initio Monomer Dipole Moment Surface, " J. Chem. Phys. 116, 5115- 5124 (2002a).
10. Burnham, C. J. and S. S. Xantheas, " Development of Transferable Interaction Potentials for Water: III. Re-Parameterisation of an All-Atom Polarisable Rigid Model (TTM2-R) From First Principles, " J. Chem. Phys. 116, 1500- 1510 (2002b).
11. Dunning, T. H., Jr., " Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen, " J. Chem. Phys. 90, 1007- 1023 (1989).
12. 20: I. Estimates of MP2/CBS Binding Energies and Comparison With Empirical Potentials, " J. Chem. Phys. 121, 2655- 2663 (2004).
13. 20: II. Spectroscopic Signatures of the Dodecahedron, Fused Cubes, Face-Sharing and Edge-Sharing Pentagonal Prisms Hydrogen Bonding Networks, " J. Chem. Phys. 122, 134304-1- 134304-9 (2005).
14. Fanourgakis, G. S. and S. S. Xantheas, " The Flexible, Polarisable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited, " J. Phys. Chem. A 110, 4100- 4106 (2006).
15. Hartke, B., " Size-Dependent Transition From All-Surface to Interior-Molecule Structures in Pure Neutral Water Clusters, " Phys. Chem. Chem. Phys. 5, 275- 284 (2003).
16. Hodges, M. P. and A. J. Stone, " Modelling Small Hydronium-Water Clusters, " J. Chem. Phys. 110, 6766- 6772 (1999).
17. Hodges, M. P. and D. J. Wales, " Global Minima of Protonated Water Clusters, " Chem. Phys. Lett. 324, 279- 288 (2000).
18. Hohenberg, P. and W. Kohn, " Inhomogeneous Electron Gas, " Phys. Rev. 136, B864- B871 (1964).
19. Holland, P. M. and A. W. Castleman, Jr., " A Model for the Formation and Stabilisation of Charged Water Clathrates, " J. Chem. Phys. 72, 5984- 5990 (1980).
20. Iyengar, S. S., M. K. Petersen, T. J. F. Day, C. J. Burnham, V. E. Teige and G. A. Voth, " The Properties of Ion-Water Clusters. I. The Protonated 21-Water Cluster, " J. Chem. Phys. 123, 084309-1- 084309-9 (2005).
21. James, T. and D. J. Wales, " Protonated Water Clusters Described by an Empirical Valence Bond Potential, " J. Chem. Phys. 122, 134306-1- 134306-11 (2005).
22. Jorgensen, W. L., J. Chandrasekhar, J. D. Madura, R. W. Impey and M. L. Klein, " Comparison of Simple Potential Functions for Simulating Liquid Water, " J. Chem. Phys. 79, 926- 935 (1983).
23. N, N≤25, Described by Three Empirical Potentials, " J. Phys. Chem. B 107, 3914- 3920 (2003).
24. Kassner, J. L., Jr. and D. E. Hagen, " Comment on: "Clustering of Water on Hydrated Protons in a Supersonic Free Jet Expansion, " J. Chem. Phys. 64, 1860- 1861 (1976).
25. n, n=20-22, 48, 123 and 293, " J. Phys. Chem. A 107, 9762- 9775 (2003).
26. Kendall, R. A., E. Aprà, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus and A. T. Wong, " High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application, " Comp. Phys. Commun. 128, 260- 283 (2000). See also: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6, " Pacific Northwest National Laboratory, Richland, Washington, USA (2003).
27. Kendall, R. A., T. H. Dunning, Jr. and R. J. Harrison, " Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions, " J. Chem. Phys. 96, 6796- 6806 (1992).
28. 21, " Chem. Phys. Lett. 217, 443- 450 (1994).
29. + Ion Remain in Cage Cavity?" Chem. Phys. Lett. 319, 440- 450 (2000).
30. Kirov, M., " F-Structure of Polyhedral Water Clusters, " J. Struct. Chem. 34, 557- 561 (1993).
31. Kirov, M., " Residual Entropy of Polyhedral Water Clusters. Exact Relations, " J. Struct. Chem. 35, 126- 128 (1994).
32. Kirov, M. V., G. S. Fanourgakis and S. S. Xantheas, " Identifying the Most Stable Networks in Polyhedral Water Clusters, " Chem. Phys. Lett. 461, 180- 188 (2008).
33. Kohn, W. and L. J. Sham, " Self-Consistent Equations Including Exchange and Correlation Effects, " Phys. Rev. 140, A1133- A1138 (1965).
34. 20: Effects of H-Bond Topology, " J. Chem. Phys. 118, 3583- 3588 (2003).
35. + Using Density Functional Methods, " J. Phys. Chem. 98, 10079- 10083 (1994).
36. Lagutschenkov, A., G. S. Fanourgakis, G. Niedner-Schatteburg and S. S. Xantheas, " 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. 122, 194310-1- 194310-9 (2005).
37. Lee, C., H. Chen and G. Fitzgerald, " Chemical Bonding in Water Clusters, " J. Chem. Phys. 102, 1266- 1269 (1995).
38. Mao, W. L., C. A. Koh and E. Dendy Sloan, " Clathrate Hydrates Under Pressure, " Phys. Today 60, 42- 47 (2007).
39. Mao, W. L. and H.-K. Mao, " Hydrogen Storage in Molecular Compounds, " Proc. Natl. Acad. Sci. USA 101, 708- 710 (2004).
40. Mao, W. L., H.-K. Mao, A. F. Goncharov, V. V. Struzhkin, Q. Guo, J. Hu, J. Shu, R. J. Hemley, M. Somayazulu and Y. Zhao, " Hydrogen Clusters in Clathrate Hydrate, " Science 297, 2247- 2249 (2002).
41. McDonald, S., L. Ojamae and S. J. Singer, " Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures With Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters, " J. Phys. Chem. 102, 2824- 2832 (1998).
42. Miyazaki, M., A. Fujii, T. Ebata and N. Mikami, " Infrared Spectroscopic Evidence or Protonated Water Clusters Forming Nanoscale Cages, " Science 304, 1134- 1137 (2004).
43. Møller, C. and M. S. Plesset, " Note on an Approximation Treatment for Many-Electron Systems, " Phys. Rev. 46, 618- 622 (1934).
44. Morrison, I., J. C. Li, S. Jenskins, S. S. Xantheas and M. C. Payne, " Ab Initio Total Energy Studies of the Static and Dynamical Properties of Ice Ih, " J. Chem. Phys. B 101, 6146- 6150 (1997).
45. Nagashima, U., H. Shinohara, N. Nishi and H. Tanaka, " Enhanced Stability of Ion-Clathrate Structures for Magic Number Water Clusters, " J. Chem. Phys. 84, 209- 214 (1986).
46. N With 2≤N≤33, " Chem. Phys. Lett. 305, 433- 438 (1999).
47. Schäfer, A., C. Huber and R. Ahlrichs, " Fully Optimised Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr, " J. Chem. Phys. 100, 5829- 5835 (1994).
48. Shin, J.-W., N. I. Hammer, E. G. Diken, M. A. Johnson, R. S. Walters, T. D. Jaeger, M. A. Duncan, R. A. Christie and K. D. Jordan, " Spectral Signatures of Hydrated Proton Vibrations in Water Clusters, " Science 304, 1137- 1140 (2004).
49. Shinohara, H., U. Nagashima, H. Tanaka and N. Nishi, " Magic Numbers for Water-Ammonia Binary Clusters: Enhanced Stability of Ion Clathrate Structures, " J. Chem. Phys. 83, 4183- 4192 (1985).
50. Sloan, E. D., Jr., " Clathrate Hydrates of Natural Gases, " 2nd ed., Marcel Dekker, Inc., New York (1998).
51. n (n=12, 16, and 20), " J. Chem. Phys. 105, 3715- 3721 (1996).
52. Stone, A. J., " The Theory of Intermolecular Forces, " The International Series of Monographs on Chemistry Vol. 32, Oxford University Press, Inc., New York, USA (1997).
53. 2O Clathrates at High Pressures, " Phys. Rev. Lett. 71, 3150- 3153 (1993).
54. Wales, D. J., " Energy Landscapes, " Cambridge University Press, Cambridge (2003), Chapter 5.3, pp. 250- 276.
55. n, n≤21, Described by an Empirical Potential, " Chem. Phys. Lett. 286, 65- 72 (1998).
56. Wales, D. J., M. A. Miller and T. R. Walsh, " Archetypal Energy Landscapes, " Nature 394, 758- 760 (1998).
57. +, " J. Chem. Phys. 94, 3268- 3270 (1991).