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Volumn 117, Issue 39, 2013, Pages 9985-9998

(H2O)20 Water clusters at finite temperatures

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATIONAL ENTROPY; DISPERSION INTERACTION; ENERGY EXPRESSION; FINITE TEMPERATURES; GROUND-STATE STRUCTURES; INFRARED SPECTRUM; LONG RANGE CORRELATIONS; VIBRATIONAL ENTROPY;

EID: 84885200171     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4003092     Document Type: Article
Times cited : (20)

References (59)
  • 1
    • 0001457706 scopus 로고
    • Detection of Large Water Clusters by a Low rf Quadrupole Mass Filter
    • Lin, S.-S. Detection of Large Water Clusters by a Low rf Quadrupole Mass Filter Rev. Sci. Instrum. 1973, 44, 516-517
    • (1973) Rev. Sci. Instrum. , vol.44 , pp. 516-517
    • Lin, S.-S.1
  • 2
    • 2442661407 scopus 로고    scopus 로고
    • The Structure of Protonated Water Clusters
    • Zwier, T. S. The Structure of Protonated Water Clusters Science 2004, 304, 1119-1120
    • (2004) Science , vol.304 , pp. 1119-1120
    • Zwier, T.S.1
  • 3
    • 36449003495 scopus 로고
    • Water Clusters: Contributions of Binding Energy and Entropy to Stability
    • Shi, Z.; Ford, J. V.; Wei, S.; Castleman, A. W., Jr. Water Clusters: Contributions of Binding Energy and Entropy to Stability J. Chem. Phys. 1993, 99, 8009-8015
    • (1993) J. Chem. Phys. , vol.99 , pp. 8009-8015
    • Shi, Z.1    Ford, J.V.2    Wei, S.3    Castleman Jr., A.W.4
  • 5
    • 22944483831 scopus 로고    scopus 로고
    • Structure of Protonated Water Clusters: Low-Energy Structures and Finite Temperature Behavior
    • Kuo, J.-L.; Klein, M. L. Structure of Protonated Water Clusters: Low-Energy Structures and Finite Temperature Behavior J. Chem. Phys. 2005, 122, 024516
    • (2005) J. Chem. Phys. , vol.122 , pp. 024516
    • Kuo, J.-L.1    Klein, M.L.2
  • 7
    • 0001468590 scopus 로고
    • + Using Density Functional Methods
    • + Using Density Functional Methods J. Phys. Chem. 1994, 98, 10079-10083
    • (1994) J. Phys. Chem. , vol.98 , pp. 10079-10083
    • Laasonen, K.1    Klein, M.L.2
  • 8
    • 0000062957 scopus 로고    scopus 로고
    • Global Minima of Protonated Water Clusters
    • Hodges, M. P.; Wales, D. J. Global Minima of Protonated Water Clusters Chem. Phys. Lett. 2000, 324, 279-288
    • (2000) Chem. Phys. Lett. , vol.324 , pp. 279-288
    • Hodges, M.P.1    Wales, D.J.2
  • 9
    • 0000384583 scopus 로고    scopus 로고
    • + Ion Remain in Cage Cavity?
    • + Ion Remain in Cage Cavity? Chem. Phys. Lett. 2000, 319, 440-450
    • (2000) Chem. Phys. Lett. , vol.319 , pp. 440-450
    • Arshad, K.1
  • 11
    • 24144448593 scopus 로고    scopus 로고
    • Protonated Water Clusters Described by an Empirical Valence Bond Potential
    • James, T.; Wales, D. J. Protonated Water Clusters Described by an Empirical Valence Bond Potential J. Chem. Phys. 2005, 122, 134306
    • (2005) J. Chem. Phys. , vol.122 , pp. 134306
    • James, T.1    Wales, D.J.2
  • 13
    • 80052021833 scopus 로고    scopus 로고
    • A First Principles Theoretical Study of the Hydration Structure and Dynamics of an Excess Proton in Water Clusters of Varying Size and Temperature
    • 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
    • (2011) Chem. Phys. , vol.387 , pp. 92-102
    • Bankura, A.1    Chandra, A.2
  • 15
    • 30144445932 scopus 로고    scopus 로고
    • Functional Waters in Intraprotein Proton Transfer Monitored by FTIR Difference Spectroscopy
    • Garczarek, F.; Gerwert, K. Functional Waters in Intraprotein Proton Transfer Monitored by FTIR Difference Spectroscopy Nature 2006, 439, 109-112
    • (2006) Nature , vol.439 , pp. 109-112
    • Garczarek, F.1    Gerwert, K.2
  • 16
    • 0034318512 scopus 로고    scopus 로고
    • FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions
    • Niedner-Schatteburg, G.; Bondybey, V. E. FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions Chem. Rev. 2000, 100, 4059-4086
    • (2000) Chem. Rev. , vol.100 , pp. 4059-4086
    • Niedner-Schatteburg, G.1    Bondybey, V.E.2
  • 18
    • 79960543732 scopus 로고    scopus 로고
    • Perspective: Water Cluster Mediated Atmospheric Chemistry
    • Vaida, V. Perspective: Water Cluster Mediated Atmospheric Chemistry J. Chem. Phys. 2011, 135, 020901
    • (2011) J. Chem. Phys. , vol.135 , pp. 020901
    • Vaida, V.1
  • 19
    • 0001498804 scopus 로고
    • 2O: Importance of the Second Water Molecule
    • 2O: Importance of the Second Water Molecule J. Am. Chem. Soc. 1994, 116, 10316-10317
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 10316-10317
    • Morokuma, K.1    Muguruma, C.2
  • 25
    • 4344583474 scopus 로고    scopus 로고
    • 20. I. Estimates of MP2/CBS Binding Energies and Comparison with Empirical Potentials
    • 20. I. Estimates of MP2/CBS Binding Energies and Comparison with Empirical Potentials J. Chem. Phys. 2004, 121, 2655-2663
    • (2004) J. Chem. Phys. , vol.121 , pp. 2655-2663
    • Fanourgakis, G.S.1    Aprà, E.2    Xantheas, S.S.3
  • 27
    • 78649623550 scopus 로고    scopus 로고
    • Hydrogen-Bond Networks in Finite Ice Nanotubes
    • Tokmachev, A. M.; Dronskowski, R. Hydrogen-Bond Networks in Finite Ice Nanotubes J. Comput. Chem. 2011, 32, 99-105
    • (2011) J. Comput. Chem. , vol.32 , pp. 99-105
    • Tokmachev, A.M.1    Dronskowski, R.2
  • 28
    • 77952377661 scopus 로고    scopus 로고
    • +: The Importance of O-Topology
    • +: The Importance of O-Topology J. Chem. Phys. 2010, 132, 164311
    • (2010) J. Chem. Phys. , vol.132 , pp. 164311
    • Anick, D.J.1
  • 30
    • 0041691232 scopus 로고    scopus 로고
    • On the Interactions between Atmospheric Radicals and Cloud Droplets: A Molecular Picture of the Interface
    • Shi, Q.; Belair, S. D.; Francisco, J. S.; Kais, S. On the Interactions between Atmospheric Radicals and Cloud Droplets: A Molecular Picture of the Interface Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 9686-9690
    • (2003) Proc. Natl. Acad. Sci. U.S.A. , vol.100 , pp. 9686-9690
    • Shi, Q.1    Belair, S.D.2    Francisco, J.S.3    Kais, S.4
  • 31
    • 0013421210 scopus 로고    scopus 로고
    • Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters
    • 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
    • (1998) J. Phys. Chem. A , vol.102 , pp. 2824-2832
    • McDonald, S.1    Ojamäe, L.2    Singer, S.J.3
  • 32
    • 0346688935 scopus 로고    scopus 로고
    • Application of Database Methods to the Prediction of B3LYP-Optimized Polyhedral Water Cluster Geometries and Electronic Energies
    • 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
    • (2003) J. Chem. Phys. , vol.119 , pp. 12442-12456
    • Anick, D.J.1
  • 33
    • 22744452328 scopus 로고    scopus 로고
    • Zero Point Energy of Polyhedral Water Clusters
    • Anick, D. J. Zero Point Energy of Polyhedral Water Clusters J. Phys. Chem. A 2005, 109, 5596-5601
    • (2005) J. Phys. Chem. A , vol.109 , pp. 5596-5601
    • Anick, D.J.1
  • 34
    • 0008044141 scopus 로고
    • Graph Theoretical Analysis of Water Clusters
    • Radhakrishnan, T. P.; Herndon, W. C. Graph Theoretical Analysis of Water Clusters J. Phys. Chem. 1991, 95, 10609-10617
    • (1991) J. Phys. Chem. , vol.95 , pp. 10609-10617
    • Radhakrishnan, T.P.1    Herndon, W.C.2
  • 35
    • 0034825421 scopus 로고    scopus 로고
    • On the Use of Graph Invariants for Efficiently Generating Hydrogen Bond Topologies and Predicting Physical Properties of Water Clusters and Ice
    • 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
    • (2001) J. Chem. Phys. , vol.114 , pp. 2527-2540
    • Kuo, J.1    Coe, J.2    Singer, S.3    Band, Y.4    Ojamäe, L.5
  • 36
    • 33846706704 scopus 로고    scopus 로고
    • n (n = 6-22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid Water
    • n (n = 6-22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid Water J. Phys. Chem. A 2006, 110, 13388-13393
    • (2006) J. Phys. Chem. A , vol.110 , pp. 13388-13393
    • Lenz, A.1    Ojamäe, L.2
  • 37
    • 0037025222 scopus 로고    scopus 로고
    • Polyhedral Water Clusters, I: Formal Consequences of the Ice Rules
    • Anick, D. J. Polyhedral Water Clusters, I: Formal Consequences of the Ice Rules J. Mol. Struct.: THEOCHEM 2002, 587, 87-96
    • (2002) J. Mol. Struct.: THEOCHEM , vol.587 , pp. 87-96
    • Anick, D.J.1
  • 38
    • 0037025232 scopus 로고    scopus 로고
    • Polyhedral Water Clusters, II: Correlations of Connectivity Parameters with Electronic Energy and Hydrogen Bond Lengths
    • Anick, D. J. Polyhedral Water Clusters, II: Correlations of Connectivity Parameters with Electronic Energy and Hydrogen Bond Lengths J. Mol. Struct.: THEOCHEM 2002, 587, 97-110
    • (2002) J. Mol. Struct.: THEOCHEM , vol.587 , pp. 97-110
    • Anick, D.J.1
  • 39
    • 0036572216 scopus 로고    scopus 로고
    • An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code
    • Bahn, S. R.; Jacobsen, K. W. An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code Comput. Sci. Eng. 2002, 4, 56-66
    • (2002) Comput. Sci. Eng. , vol.4 , pp. 56-66
    • Bahn, S.R.1    Jacobsen, K.W.2
  • 40
    • 15444377222 scopus 로고    scopus 로고
    • Real-Space Grid Implementation of the Projector Augmented Wave Method
    • 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
    • (2005) Phys. Rev. B , vol.71 , pp. 035109
    • Mortensen, J.J.1    Hansen, L.B.2    Jacobsen, K.W.3
  • 42
    • 72049117806 scopus 로고
    • V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, TURBOMOLE GmbH, since 2007
    • 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.
    • (1989) TURBOMOLE
  • 43
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 45
    • 61349180195 scopus 로고    scopus 로고
    • Accurate Molecular van der Waals Interactions from Ground- State Electron Density and Free-Atom Reference Data
    • Tkatchenko, A.; Scheffler, M. Accurate Molecular van der Waals Interactions from Ground- State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 46
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
    • Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 49
    • 2442641397 scopus 로고    scopus 로고
    • Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages
    • Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages Science 2004, 304, 1134-1137
    • (2004) Science , vol.304 , pp. 1134-1137
    • Miyazaki, M.1    Fujii, A.2    Ebata, T.3    Mikami, N.4
  • 50
    • 67651148189 scopus 로고    scopus 로고
    • Infrared Spectroscopy of Perdeuterated Protonated Water Clusters in the Vicinity of the Clathrate Cage
    • 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
    • (2009) J. Phys. Chem. A , vol.113 , pp. 8449-8453
    • Douberly, G.E.1    Ricks, A.M.2    Duncan, M.A.3
  • 53
    • 33744470857 scopus 로고    scopus 로고
    • Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs
    • Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1985-1993
    • Jurecka, P.1    Sponer, J.2    Cerny, J.3    Hobza, P.4
  • 54
    • 35248840947 scopus 로고    scopus 로고
    • The Origin of Deficiency of the Supermolecule Second-Order Møller-Plesset Approach for Evaluating Interaction Energies
    • Cybulski, S. M.; Lytle, M. L. The Origin of Deficiency of the Supermolecule Second-Order Møller-Plesset Approach for Evaluating Interaction Energies J. Chem. Phys. 2007, 127, 141102
    • (2007) J. Chem. Phys. , vol.127 , pp. 141102
    • Cybulski, S.M.1    Lytle, M.L.2
  • 55
    • 68549107787 scopus 로고    scopus 로고
    • Density Functional for van der Waals Forces Accounts for Hydrogen Bond in Benchmark Set of Water Hexamers
    • Kelkkanen, A. K.; Lundqvist, B. I.; Nørskov, J. K. Density Functional for van der Waals Forces Accounts for Hydrogen Bond in Benchmark Set of Water Hexamers J. Chem. Phys. 2009, 131, 046102
    • (2009) J. Chem. Phys. , vol.131 , pp. 046102
    • Kelkkanen, A.K.1    Lundqvist, B.I.2    Nørskov, J.K.3
  • 56
    • 64849103650 scopus 로고    scopus 로고
    • CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
    • Bates, D. M.; Tschumper, G. S. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures J. Phys. Chem. A 2009, 113, 3555-3559
    • (2009) J. Phys. Chem. A , vol.113 , pp. 3555-3559
    • Bates, D.M.1    Tschumper, G.S.2
  • 57
    • 84863833785 scopus 로고    scopus 로고
    • The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
    • Wang, Y.; Babin, V.; Bowman, J. M.; Paesani, F. The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both J. Am. Chem. Soc. 2012, 134, 11116-11119
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 11116-11119
    • Wang, Y.1    Babin, V.2    Bowman, J.M.3    Paesani, F.4
  • 58
    • 18844389195 scopus 로고    scopus 로고
    • A Theoretical Study of Water Clusters: The Relation between Hydrogen Bond Topology and Interaction Energy from Quantum-Chemical Computations for Clusters with up to 22 Molecules
    • Lenz, A.; Ojamäe, L. A Theoretical Study of Water Clusters: The Relation between Hydrogen Bond Topology and Interaction Energy from Quantum-Chemical Computations for Clusters with up to 22 Molecules Phys. Chem. Chem. Phys. 2005, 7, 1905-1911
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 1905-1911
    • Lenz, A.1    Ojamäe, L.2
  • 59
    • 48749089456 scopus 로고    scopus 로고
    • Identifying the Most Stable Networks in Polyhedral Water Clusters
    • Kirov, M. V.; Fanourgakis, G. S.; Xantheas, S. S. Identifying the Most Stable Networks in Polyhedral Water Clusters Chem. Phys. Lett. 2008, 461, 180-188-188
    • (2008) Chem. Phys. Lett. , vol.461 , pp. 180
    • Kirov, M.V.1    Fanourgakis, G.S.2    Xantheas, S.S.3


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