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Volumn 45, Issue 1, 2012, Pages 23-32

Structure, dynamics, and reactivity of hydrated electrons by Ab initio molecular dynamics

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EID: 84855914692     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar200062m     Document Type: Article
Times cited : (101)

References (53)
  • 1
    • 33846597631 scopus 로고
    • The Absorption Spectra of the Blue Solutions of Certain Alkali and Alkaline Earth Metals in Liquid Ammonia and in Methylamine
    • Gibson, G. E.; Argo, W. L. The Absorption Spectra of the Blue Solutions of Certain Alkali and Alkaline Earth Metals in Liquid Ammonia and in Methylamine J. Am. Chem. Soc. 1918, 40, 1327-1361
    • (1918) J. Am. Chem. Soc. , vol.40 , pp. 1327-1361
    • Gibson, G.E.1    Argo, W.L.2
  • 3
    • 0000810264 scopus 로고
    • Absorption Spectrum of Hydrated Electron in Water and in Aqueous Solutions
    • Hart, E. J.; Boag, J. W. Absorption Spectrum of Hydrated Electron in Water and in Aqueous Solutions J. Am. Chem. Soc. 1962, 84, 4090-4095
    • (1962) J. Am. Chem. Soc. , vol.84 , pp. 4090-4095
    • Hart, E.J.1    Boag, J.W.2
  • 4
    • 19944430597 scopus 로고    scopus 로고
    • Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances
    • Garrett, B. C. e. a. Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances Chem. Rev. 2005, 105, 355-389
    • (2005) Chem. Rev. , vol.105 , pp. 355-389
    • B, A.E.C.G.1
  • 5
    • 0000758651 scopus 로고    scopus 로고
    • Spur decay of the solvated electron in picosecond radiolysis measured with time-correlated absorption spectroscopy
    • Bartels, D. M.; Cook, A. R.; Mudaliar, M.; Jonah, C. D. Spur decay of the solvated electron in picosecond radiolysis measured with time-correlated absorption spectroscopy J. Phys. Chem. A 2000, 104, 1686-1691
    • (2000) J. Phys. Chem. A , vol.104 , pp. 1686-1691
    • Bartels, D.M.1    Cook, A.R.2    Mudaliar, M.3    Jonah, C.D.4
  • 6
    • 0037076131 scopus 로고    scopus 로고
    • Solvation dynamics of the hydrated electron depends on its initial degree of electron delocalization
    • DOI 10.1021/jp014291p
    • Kambhampati, P.; Son, D. H.; Kee, T. W.; Barbara, P. F. Solvation dynamics of the hydrated electron depends on its initial degree of electron delocalization J. Phys. Chem. A 2002, 106, 2374-2378 (Pubitemid 35275887)
    • (2002) Journal of Physical Chemistry A , vol.106 , Issue.10 , pp. 2374-2378
    • Kambhampati, P.1    Son, D.H.2    Kee, T.W.3    Barbara, P.F.4
  • 7
    • 43949100668 scopus 로고    scopus 로고
    • The ultrafast dynamics of photodetachment
    • DOI 10.1146/annurev.physchem.58.032806.104702
    • Chen, X. Y.; Bradforth, S. E. The ultrafast dynamics of photodetachment Annu. Rev. Phys. Chem. 2008, 59, 203-231 (Pubitemid 351703385)
    • (2008) Annual Review of Physical Chemistry , vol.59 , pp. 203-231
    • Chen, X.1    Bradforth, S.E.2
  • 8
    • 34547434748 scopus 로고    scopus 로고
    • The structure of the hydrated electron. Part 1. Magnetic resonance of internally trapping water anions: A density functional theory study
    • DOI 10.1021/jp068278m
    • Shkrob, I. A. The structure of the hydrated electron. Part 1. Magnetic resonance of internally trapping water anions: A density functional theory study J. Phys. Chem. A 2007, 111, 5223-5231 (Pubitemid 47160184)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.24 , pp. 5223-5231
    • Shkrob, I.A.1
  • 9
    • 77954319021 scopus 로고    scopus 로고
    • Does the Hydrated Electron Occupy a Cavity?
    • Larsen, R. E.; Glover, W. J.; Schwartz, B. J. Does the Hydrated Electron Occupy a Cavity? Science 2010, 329, 65-69
    • (2010) Science , vol.329 , pp. 65-69
    • Larsen, R.E.1    Glover, W.J.2    Schwartz, B.J.3
  • 10
    • 79952781946 scopus 로고    scopus 로고
    • Comment on "does the Hydrated Electron Occupy a Cavity?
    • Turi, L.; Madarasz, A. Comment on "Does the Hydrated Electron Occupy a Cavity? Science 2011, 331, 1387
    • (2011) Science , vol.331 , pp. 1387
    • Turi, L.1    Madarasz, A.2
  • 11
    • 79952781946 scopus 로고    scopus 로고
    • Comment on "does the Hydrated Electron Occupy a Cavity?
    • Jacobson, L. D.; Herbert, J. M. Comment on "Does the Hydrated Electron Occupy a Cavity? Science 2011, 331, 1387-d
    • (2011) Science , vol.331
    • Jacobson, L.D.1    Herbert, J.M.2
  • 14
    • 11844290664 scopus 로고    scopus 로고
    • Observation of large water-cluster anions with surface-bound excess electrons
    • DOI 10.1126/science.1106719
    • Verlet, J. R. R.; Bragg, A. E.; Kammrath, A.; Cheshnovsky, O.; Neumark, D. M. Observation of large water-cluster anions with surface-bound excess electrons Science 2005, 307, 93-96 (Pubitemid 40093484)
    • (2005) Science , vol.307 , Issue.5706 , pp. 93-96
    • Verlet, J.R.R.1    Bragg, A.E.2    Kammrath, A.3    Cheshnovsky, O.4    Neumark, D.M.5
  • 15
    • 70350437725 scopus 로고    scopus 로고
    • Low temperature photoelectron spectra of water cluster anions
    • Ma, L.; Majer, K.; Chirot, F.; von Issendorff, B. Low temperature photoelectron spectra of water cluster anions J. Chem. Phys. 2009, 131, 144303
    • (2009) J. Chem. Phys. , vol.131 , pp. 144303
    • Ma, L.1    Majer, K.2    Chirot, F.3    Von Issendorff, B.4
  • 17
    • 77950259465 scopus 로고    scopus 로고
    • Binding energies, lifetimes and implications of bulk and interface solvated electrons in water
    • Siefermann, K. R.; Liu, Y. X.; Lugovoy, E.; Link, O.; Faubel, M.; Buck, U.; Winter, B.; Abel, B. Binding energies, lifetimes and implications of bulk and interface solvated electrons in water Nat. Chem. 2010, 2, 274-279
    • (2010) Nat. Chem. , vol.2 , pp. 274-279
    • Siefermann, K.R.1    Liu, Y.X.2    Lugovoy, E.3    Link, O.4    Faubel, M.5    Buck, U.6    Winter, B.7    Abel, B.8
  • 18
    • 77954216110 scopus 로고    scopus 로고
    • Photoelectron spectroscopy of hydrated electrons
    • Shreve, A. T.; Yen, T. A.; Neumark, D. M. Photoelectron spectroscopy of hydrated electrons Chem. Phys. Lett. 2010, 493, 216-219
    • (2010) Chem. Phys. Lett. , vol.493 , pp. 216-219
    • Shreve, A.T.1    Yen, T.A.2    Neumark, D.M.3
  • 20
    • 77952564674 scopus 로고    scopus 로고
    • Hydrated Electrons at the Water/Air Interface
    • Sagar, D. M.; Bain, C. D.; Verlet, J. R. R. Hydrated Electrons at the Water/Air Interface J. Am. Chem. Soc. 2010, 132, 6917-6919
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 6917-6919
    • Sagar, D.M.1    Bain, C.D.2    Verlet, J.R.R.3
  • 22
    • 78650080870 scopus 로고    scopus 로고
    • Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States
    • Marsalek, O.; Uhlig, F.; Jungwirth, P. Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States J. Phys. Chem. C 2010, 114, 20489-20495
    • (2010) J. Phys. Chem. C , vol.114 , pp. 20489-20495
    • Marsalek, O.1    Uhlig, F.2    Jungwirth, P.3
  • 23
    • 36549093120 scopus 로고
    • Electron Localization in Water Clusters 0.1. Electron-Water Pseudopotential
    • Barnett, R. N.; Landman, U.; Cleveland, C. L.; Jortner, J. Electron Localization in Water Clusters 0.1. Electron-Water Pseudopotential J. Chem. Phys. 1988, 88, 4421-4428
    • (1988) J. Chem. Phys. , vol.88 , pp. 4421-4428
    • Barnett, R.N.1    Landman, U.2    Cleveland, C.L.3    Jortner, J.4
  • 24
    • 36549099665 scopus 로고
    • Electron Localization in Water Clusters 0.2. Surface and Internal States
    • Barnett, R. N.; Landman, U.; Cleveland, C. L.; Jortner, J. Electron Localization in Water Clusters 0.2. Surface and Internal States J. Chem. Phys. 1988, 88, 4429-4447
    • (1988) J. Chem. Phys. , vol.88 , pp. 4429-4447
    • Barnett, R.N.1    Landman, U.2    Cleveland, C.L.3    Jortner, J.4
  • 25
    • 0343310744 scopus 로고
    • Surface and Internal Excess Electron-States in Molecular Clusters
    • Barnett, R. N.; Landman, U.; Scharf, D.; Jortner, J. Surface and Internal Excess Electron-States in Molecular Clusters Acc. Chem. Res. 1989, 22, 350-357
    • (1989) Acc. Chem. Res. , vol.22 , pp. 350-357
    • Barnett, R.N.1    Landman, U.2    Scharf, D.3    Jortner, J.4
  • 26
    • 0037665235 scopus 로고    scopus 로고
    • Molecular simulation of a hydrated electron at different thermodynamic state points
    • Nicolas, C.; Boutin, A.; Levy, B.; Borgis, D. Molecular simulation of a hydrated electron at different thermodynamic state points J. Chem. Phys. 2003, 118, 9689-9696
    • (2003) J. Chem. Phys. , vol.118 , pp. 9689-9696
    • Nicolas, C.1    Boutin, A.2    Levy, B.3    Borgis, D.4
  • 27
    • 23244436965 scopus 로고    scopus 로고
    • Chemistry: Characterization of excess electrons in water-cluster anions by quantum simulations
    • DOI 10.1126/science.1115808
    • Turi, L.; Sheu, W. S.; Rossky, P. J. Characterization of excess electrons in water-cluster anions by quantum simulations Science 2005, 309, 914-917 (Pubitemid 41099923)
    • (2005) Science , vol.309 , Issue.5736 , pp. 914-917
    • Turi, L.1    Sheu, W.-S.2    Rossky, P.J.3
  • 28
    • 56349133115 scopus 로고    scopus 로고
    • Model Potential Approaches for Describing the Interaction of Excess Electrons with Water Clusters: Incorporation of Long-Range Correlation Effects
    • Sommerfeld, T.; DeFusco, A.; Jordan, K. D. Model Potential Approaches for Describing the Interaction of Excess Electrons with Water Clusters: Incorporation of Long-Range Correlation Effects J. Phys. Chem. A 2008, 112, 11021-11035
    • (2008) J. Phys. Chem. A , vol.112 , pp. 11021-11035
    • Sommerfeld, T.1    Defusco, A.2    Jordan, K.D.3
  • 29
    • 78049312326 scopus 로고    scopus 로고
    • A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum
    • Jacobson, L. D.; Herbert, J. M. A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum J. Chem. Phys. 2010, 133, 154506
    • (2010) J. Chem. Phys. , vol.133 , pp. 154506
    • Jacobson, L.D.1    Herbert, J.M.2
  • 30
    • 77649126286 scopus 로고    scopus 로고
    • Response of Observables for Cold Anionic Water Clusters to Cluster Thermal History
    • Madarasz, A.; Rossky, P. J.; Turi, L. Response of Observables for Cold Anionic Water Clusters to Cluster Thermal History J. Phys. Chem. A 2010, 114, 2331-2337
    • (2010) J. Phys. Chem. A , vol.114 , pp. 2331-2337
    • Madarasz, A.1    Rossky, P.J.2    Turi, L.3
  • 31
    • 34447628119 scopus 로고    scopus 로고
    • The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: Single-excitation configuration interaction study
    • DOI 10.1021/jp0682816
    • Shkrob, I. A.; Glover, W. J.; Larsen, R. E.; Schwartz, B. J. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: Single-excitation configuration interaction study J. Phys. Chem. A 2007, 111, 5232-5243 (Pubitemid 47160185)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.24 , pp. 5232-5243
    • Shkrob, I.A.1    Glover, W.J.2    Larsen, R.E.3    Schwartz, B.J.4
  • 33
    • 77249104109 scopus 로고    scopus 로고
    • Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters
    • Xu, J.; Jordan, K. D. Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters J. Phys. Chem. A 2010, 114, 1364-1366
    • (2010) J. Phys. Chem. A , vol.114 , pp. 1364-1366
    • Xu, J.1    Jordan, K.D.2
  • 34
    • 38049101172 scopus 로고    scopus 로고
    • Excess electron in water at different thermodynamic conditions
    • Boero, M. Excess electron in water at different thermodynamic conditions J. Phys. Chem. A 2007, 111, 12248-12256
    • (2007) J. Phys. Chem. A , vol.111 , pp. 12248-12256
    • Boero, M.1
  • 35
    • 49449089886 scopus 로고    scopus 로고
    • Hydrated electron production by reaction of hydrogen atoms with hydroxide ions: A first-principles molecular dynamics study
    • Renault, J. P.; Vuilleumier, R.; Pommeret, S. Hydrated electron production by reaction of hydrogen atoms with hydroxide ions: A first-principles molecular dynamics study J. Phys. Chem. A 2008, 112, 7027-7034
    • (2008) J. Phys. Chem. A , vol.112 , pp. 7027-7034
    • Renault, J.P.1    Vuilleumier, R.2    Pommeret, S.3
  • 36
    • 49149103928 scopus 로고    scopus 로고
    • Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state
    • Frigato, T.; VandeVondele, J.; Schmidt, B.; Schutte, C.; Jungwirth, P. Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state J. Phys. Chem. A 2008, 112, 6125-6133
    • (2008) J. Phys. Chem. A , vol.112 , pp. 6125-6133
    • Frigato, T.1    Vandevondele, J.2    Schmidt, B.3    Schutte, C.4    Jungwirth, P.5
  • 38
    • 0038115241 scopus 로고    scopus 로고
    • First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water
    • Boero, M.; Parrinello, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C. First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water Phys. Rev. Lett. 2003, 90, 226403
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 226403
    • Boero, M.1    Parrinello, M.2    Terakura, K.3    Ikeshoji, T.4    Liew, C.C.5
  • 40
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • DOI 10.1002/jcc.20495
    • Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 (Pubitemid 44672561)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 41
    • 17144388610 scopus 로고    scopus 로고
    • A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods
    • DOI 10.1039/b501603g
    • VandeVondele, J.; Sprik, M. A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods Phys. Chem. Chem. Phys. 2005, 7, 1363-1367 (Pubitemid 40523973)
    • (2005) Physical Chemistry Chemical Physics , vol.7 , Issue.7 , pp. 1363-1367
    • Vande Vondele, J.1    Sprik, M.2
  • 42
    • 34648843516 scopus 로고    scopus 로고
    • Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
    • VandeVondele, J.; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases J. Chem. Phys. 2007, 127, 114105
    • (2007) J. Chem. Phys. , vol.127 , pp. 114105
    • Vandevondele, J.1    Hutter, J.2
  • 43
    • 0000160164 scopus 로고    scopus 로고
    • Separable dual-space Gaussian pseudopotentials
    • Goedecker, S.; Teter, M.; Hutter, J. Separable dual-space Gaussian pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
    • (1996) Phys. Rev. B , vol.54 , pp. 1703-1710
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 44
    • 33747588774 scopus 로고    scopus 로고
    • Efficient solution of Poisson's equation with free boundary conditions
    • Genovese, L.; Deutsch, T.; Neelov, A.; Goedecker, S.; Beylkin, G. Efficient solution of Poisson's equation with free boundary conditions J. Chem. Phys. 2006, 125, 074105
    • (2006) J. Chem. Phys. , vol.125 , pp. 074105
    • Genovese, L.1    Deutsch, T.2    Neelov, A.3    Goedecker, S.4    Beylkin, G.5
  • 45
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
    • DOI 10.1016/j.cpc.2004.12.014, PII S0010465505000615
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Comput. Phys. Commun. 2005, 167, 103-128 (Pubitemid 40391124)
    • (2005) Computer Physics Communications , vol.167 , Issue.2 , pp. 103-128
    • Vandevondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 46
    • 0035449564 scopus 로고    scopus 로고
    • Moment analysis of hydrated electron cluster spectra: Surface or internal states? [2]
    • DOI 10.1063/1.1391476
    • Bartels, D. M. Moment analysis of hydrated electron cluster spectra: Surface or internal states? J. Chem. Phys. 2001, 115, 4404-4405 (Pubitemid 32841441)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.9 , pp. 4404-4405
    • Bartels, D.M.1
  • 47
    • 63649147261 scopus 로고    scopus 로고
    • Interior- and surface-bound excess electron states in large water cluster anions
    • Madarasz, A.; Rossky, P. J.; Turi, L. Interior- and surface-bound excess electron states in large water cluster anions J. Chem. Phys. 2009, 130, 124319
    • (2009) J. Chem. Phys. , vol.130 , pp. 124319
    • Madarasz, A.1    Rossky, P.J.2    Turi, L.3
  • 48
    • 33745794232 scopus 로고    scopus 로고
    • Excess electron localization sites in neutral water clusters
    • Turi, L.; Madarasz, A.; Rossky, P. J. Excess electron localization sites in neutral water clusters J. Chem. Phys. 2006, 125, 014308
    • (2006) J. Chem. Phys. , vol.125 , pp. 014308
    • Turi, L.1    Madarasz, A.2    Rossky, P.J.3
  • 51
    • 34447504579 scopus 로고    scopus 로고
    • Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters
    • Sobolewski, A. L.; Domcke, W. Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters Phys. Chem. Chem. Phys. 2007, 9, 3818-3829
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 3818-3829
    • Sobolewski, A.L.1    Domcke, W.2
  • 53
    • 79959548101 scopus 로고    scopus 로고
    • Dielectron attachment and hydrogen evolution reaction in water clusters
    • Barnett, R. N.; Giniger, R.; Cheshnovsky, O. Dielectron attachment and hydrogen evolution reaction in water clusters J. Phys. Chem. A 2011, 115, 7378-7391
    • (2011) J. Phys. Chem. A , vol.115 , pp. 7378-7391
    • Barnett, R.N.1    Giniger, R.2    Cheshnovsky, O.3


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