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Volumn 93, Issue 10, 1996, Pages 1808-1827

Electron propagator study of the excitation spectrum of the solvated hydronium radical

Author keywords

Ab initia; Electronic spectrum; Hydratation; Hydronium radical

Indexed keywords


EID: 2242417463     PISSN: 00217689     EISSN: None     Source Type: Journal    
DOI: 10.1051/jcp/1996931808     Document Type: Article
Times cited : (30)

References (45)
  • 1
    • 0000630766 scopus 로고
    • Picosecond pulse radiolysis. VI. Fast electron reactions in concentrated solutions of scavengers in water and alcohols
    • and references therein
    • K.Y. Lam, J.W. Hunt (1975). Picosecond pulse radiolysis. VI. Fast electron reactions in concentrated solutions of scavengers in water and alcohols. Int. J. Radiat. Phys. Chem., 7, 317-338 and references therein.
    • (1975) Int. J. Radiat. Phys. Chem. , vol.7 , pp. 317-338
    • Lam, K.Y.1    Hunt, J.W.2
  • 2
    • 0001444523 scopus 로고
    • Picosecond pulse radiolysis studies. I. The solvated electron in aqueous and alcohol solutions
    • M.J. Bronskill, R.K. Wolff, J.W. Hunt (1970). Picosecond pulse radiolysis studies. I. The solvated electron in aqueous and alcohol solutions. J. Chem. Phys., 53, 4201-4210.
    • (1970) J. Chem. Phys. , vol.53 , pp. 4201-4210
    • Bronskill, M.J.1    Wolff, R.K.2    Hunt, J.W.3
  • 3
    • 0001419842 scopus 로고
    • On the scavenging of e-aq and on the possible breakdown of Smoluchowski's equation at high concentrations of solutes
    • G. Czapski, E. Peled (1973). On the scavenging of e-aq and on the possible breakdown of Smoluchowski's equation at high concentrations of solutes. J. Phys. Chem., 77, 893-897.
    • (1973) J. Phys. Chem. , vol.77 , pp. 893-897
    • Czapski, G.1    Peled, E.2
  • 4
    • 37049101508 scopus 로고
    • Prototropic charge migration in water (Part 2)
    • B. Halle, G. Karlstrom (1983). Prototropic charge migration in water (Part 2). J. Chem. Soc. Farad. Trans 2, 79, 1047-1073.
    • (1983) J. Chem. Soc. Farad. Trans 2 , vol.79 , pp. 1047-1073
    • Halle, B.1    Karlstrom, G.2
  • 5
    • 0000849389 scopus 로고
    • Electron hydration in pure liquid water. Existence of two nonequilibrium configurations in the near-infrared region
    • S. Pommeret, A. Antonetti, Y. Gauduel (1991). Electron hydration in pure liquid water. Existence of two nonequilibrium configurations in the near-infrared region. J. Am. Chem. Soc., 113, 9105-9111. Y. Gauduel, S. Pommeret, A. Antonetti, (1993) Early formation of electronradical pairs in a polar protic solvent: Evidence of ultrafast concerted electron-proton transfers J. Phys. Chem. 97(1), 134-142
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 9105-9111
    • Pommeret, S.1    Antonetti, A.2    Gauduel, Y.3
  • 6
    • 33751386223 scopus 로고
    • Early formation of electronradical pairs in a polar protic solvent: Evidence of ultrafast concerted electron-proton transfers
    • S. Pommeret, A. Antonetti, Y. Gauduel (1991). Electron hydration in pure liquid water. Existence of two nonequilibrium configurations in the near-infrared region. J. Am. Chem. Soc., 113, 9105-9111. Y. Gauduel, S. Pommeret, A. Antonetti, (1993) Early formation of electronradical pairs in a polar protic solvent: Evidence of ultrafast concerted electron-proton transfers J. Phys. Chem. 97(1), 134-142
    • (1993) J. Phys. Chem. , vol.97 , Issue.1 , pp. 134-142
    • Gauduel, Y.1    Pommeret, S.2    Antonetti, A.3
  • 8
    • 0006824586 scopus 로고
    • Ultrafast concerted electron-proton transfers in a protic molecular liquid
    • AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press
    • Y. Gauduel (1994). Ultrafast concerted electron-proton transfers in a protic molecular liquid p 191-204 in Ultrafast reaction dynamics and solvent effects. AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press. Y. Gauduel (1994). Ultrafast electron and proton reactivity in moleculars liquids, 81-136 in Ultrafast dynamics of chemical systems J.D Simon (ed.) Kluwer.
    • (1994) Ultrafast Reaction Dynamics and Solvent Effects , pp. 191-204
    • Gauduel, Y.1
  • 9
    • 0002882431 scopus 로고
    • Ultrafast electron and proton reactivity in moleculars liquids
    • J.D Simon (ed.) Kluwer
    • Y. Gauduel (1994). Ultrafast concerted electron-proton transfers in a protic molecular liquid p 191-204 in Ultrafast reaction dynamics and solvent effects. AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press. Y. Gauduel (1994). Ultrafast electron and proton reactivity in moleculars liquids, 81-136 in Ultrafast dynamics of chemical systems J.D Simon (ed.) Kluwer.
    • (1994) Ultrafast Dynamics of Chemical Systems , pp. 81-136
    • Gauduel, Y.1
  • 10
    • 0008806277 scopus 로고
    • Remarks in discussion : Detection of intermediates
    • J.L. Magee, (1964) Remarks in discussion : detection of intermediates. Radiat. Res. Suppl. 4, 20-21
    • (1964) Radiat. Res. Suppl. , vol.4 , pp. 20-21
    • Magee, J.L.1
  • 11
    • 2242436392 scopus 로고
    • Energetics and formation of the "hydrated electron" within an itinerant radical model
    • AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press
    • F. F. Muguet, G.W. Robinson (1994), Energetics and formation of the "hydrated electron" within an itinerant radical model, p 158-170 in Ultrafast reaction dynamics and solvent effects. AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press.
    • (1994) Ultrafast Reaction Dynamics and Solvent Effects , pp. 158-170
    • Muguet, F.F.1    Robinson, G.W.2
  • 12
    • 0004828679 scopus 로고
    • Multireference configuration interaction calculation of the potential energy curves for O-H bond breaking in the ground and lowest excited states of the water monomer and dimer
    • R.M. Sosa, P. Gardiol, O. N. Ventura. (1993). Multireference configuration interaction calculation of the potential energy curves for O-H bond breaking in the ground and lowest excited states of the water monomer and dimer. J. Mol. Struct. 297, 337-345
    • (1993) J. Mol. Struct. , vol.297 , pp. 337-345
    • Sosa, R.M.1    Gardiol, P.2    Ventura, O.N.3
  • 13
    • 0001383663 scopus 로고    scopus 로고
    • MCSCF vibrational spectra of symmetric/asymmetric dihydronium cations
    • accepted
    • F.F. Muguet (1996), MCSCF vibrational spectra of symmetric/asymmetric dihydronium cations, J. Mol. Struct (Theochem) accepted.
    • (1996) J. Mol. Struct (Theochem)
    • Muguet, F.F.1
  • 14
    • 0001019738 scopus 로고
    • Hydrated electron revisited via Feynman paht integral route
    • C.D. Jonah, C. Romero, A. Rahman (1986), Hydrated electron revisited via Feynman paht integral route. Chem. Phys. Lett. 123(3), 209-214.
    • (1986) Chem. Phys. Lett. , vol.123 , Issue.3 , pp. 209-214
    • Jonah, C.D.1    Romero, C.2    Rahman, A.3
  • 15
    • 0007667169 scopus 로고
    • The hydrated electron: Quantum simulation of structure, spectroscopy and dynamics
    • P.J. Rossky, J. Schnitker, (1988). The hydrated electron: quantum simulation of structure, spectroscopy and dynamics. J. Phys. Chem. 92, 4277-4285.
    • (1988) J. Phys. Chem. , vol.92 , pp. 4277-4285
    • Rossky, P.J.1    Schnitker, J.2
  • 16
    • 36549099171 scopus 로고
    • Dynamics and spectra of a solvated electron in water clusters
    • R.N Barnett, U. Landman, A. Nitzan (1988), Dynamics and spectra of a solvated electron in water clusters. J. Chem. Phys. 89(4), 2242-2256.
    • (1988) J. Chem. Phys. , vol.89 , Issue.4 , pp. 2242-2256
    • Barnett, R.N.1    Landman, U.2    Nitzan, A.3
  • 17
    • 0009241240 scopus 로고
    • Molecular dynamic simulations of an excess charge in water using mobile Gaussian orbitals
    • A. Staib, D. Borgis, (1995) Molecular dynamic simulations of an excess charge in water using mobile Gaussian orbitals. J. Chem. Phys. 103(7), 2642-2655
    • (1995) J. Chem. Phys. , vol.103 , Issue.7 , pp. 2642-2655
    • Staib, A.1    Borgis, D.2
  • 18
    • 36549093036 scopus 로고
    • An electron-water pseudo-potential for condensed phase simulation
    • J. Schnitker, P.J. Rossky (1987). An electron-water pseudo-potential for condensed phase simulation. J. Chem. Phys. 86(6), 3462-3470.
    • (1987) J. Chem. Phys. , vol.86 , Issue.6 , pp. 3462-3470
    • Schnitker, J.1    Rossky, P.J.2
  • 19
    • 17444387784 scopus 로고
    • Path integral Monte Carlo study of the hydrated electron
    • A. Wallqvist, D. Thirumalai, B.J. Berne. (1987). Path integral Monte Carlo study of the hydrated electron J. Chem. Phys. 86(11), 6404-6418
    • (1987) J. Chem. Phys. , vol.86 , Issue.11 , pp. 6404-6418
    • Wallqvist, A.1    Thirumalai, D.2    Berne, B.J.3
  • 20
    • 36549093120 scopus 로고
    • Electron localization in water clusters. I. Electron-water pseudopotential
    • R.N Barnett, U. Landman, C.L. Cleveland, J. Jortner (1988), Electron localization in water clusters. I. Electron-water pseudopotential. J. Chem. Phys. 88(7), 4421-4428.
    • (1988) J. Chem. Phys. , vol.88 , Issue.7 , pp. 4421-4428
    • Barnett, R.N.1    Landman, U.2    Cleveland, C.L.3    Jortner, J.4
  • 21
    • 3743048569 scopus 로고
    • M. Schluter.Pseudopotentials that work: From H to Pu
    • G.B. Bachelet, D.R. Hamann (1982), M. Schluter.Pseudopotentials that work: From H to Pu. Phys. Rev. B. 26(8) 4199-4228.
    • (1982) Phys. Rev. B. , vol.26 , Issue.8 , pp. 4199-4228
    • Bachelet, G.B.1    Hamann, D.R.2
  • 22
    • 2242424638 scopus 로고
    • Are models of anion hydration overbound ? the solvation of the electron and chloride anion compared
    • M. Sprik (1991) Are models of anion hydration overbound ? The solvation of the electron and chloride anion compared. J. Physique Supl .C5 99-102.
    • (1991) J. Physique Supl . , vol.C5 , pp. 99-102
    • Sprik, M.1
  • 24
    • 0004386889 scopus 로고
    • "Ab initia" liquid water and conductive sate of the excess electron
    • AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press
    • K. Laasonen, M. Sprik, M. Parrinello (1994). "Ab initia" liquid water and conductive sate of the excess electron, p 87-106 in Ultrafast reaction dynamics and solvent effects. AIP Conference Proceeding 298, Yann Gauduel, Peter J. Rossky Eds, AIP Press.
    • (1994) Ultrafast Reaction Dynamics and Solvent Effects , pp. 87-106
    • Laasonen, K.1    Sprik, M.2    Parrinello, M.3
  • 27
    • 36549095096 scopus 로고
    • . and its monohydrate by neutralized ion beam spectroscopy
    • . and its monohydrate by neutralized ion beam spectroscopy. J. Chem. Phys. 81(12), 5570-5576
    • (1984) J. Chem. Phys. , vol.81 , Issue.12 , pp. 5570-5576
    • Gellene, G.I.1    Porter, R.F.2
  • 31
    • 0011398930 scopus 로고
    • SIRIUS: A general purpose direct second order MCSCF program
    • 435-531 E. Clementi (ed.) ESCOM (Leiden)
    • H.J.Aa Jensen, H. Ågren, J. Olsen (1990), SIRIUS: A general purpose direct second order MCSCF program, 435-531 in MOTTEC E. Clementi (ed.) ESCOM (Leiden) 1159 p.
    • (1990) MOTTEC
    • Jensen, H.J.Aa.1    Ågren, H.2    Olsen, J.3
  • 32
    • 0000670883 scopus 로고
    • Molecular Hessians for large-scale MCSCF wave functions
    • T. U. Helgaker, J. Almlof, H.J.Aa. Jensen, P. Jorgensen (1986). Molecular Hessians for large-scale MCSCF wave functions. J. Chem. Phys. 84(11), 6266-6279.
    • (1986) J. Chem. Phys. , vol.84 , Issue.11 , pp. 6266-6279
    • Helgaker, T.U.1    Almlof, J.2    Jensen, H.J.Aa.3    Jorgensen, P.4
  • 33
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations I
    • T.H. Dunning (1989), Gaussian basis sets for use in correlated molecular calculations I. J. Chem. Phys. 90(2), 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , Issue.2 , pp. 1007-1023
    • Dunning, T.H.1
  • 34
    • 36549101019 scopus 로고
    • A multiconfigurational selfconsistent reaction-field method
    • K..V Mikkelsen, H. Ågren, H.J.Aa. Jensen, T. Helgaker (1988), A multiconfigurational selfconsistent reaction-field method. J. Chem. Phys. 89(5), 3086-3095
    • (1988) J. Chem. Phys. , vol.89 , Issue.5 , pp. 3086-3095
    • Mikkelsen, K.V.1    Ågren, H.2    Jensen, H.J.Aa.3    Helgaker, T.4
  • 35
    • 0000562795 scopus 로고
    • Theory of solvent effects on electronic spectra
    • H. Agren, K.V. Mikkelsen (1991). Theory of solvent effects on electronic spectra. J. Mol. Struct(Theochem), 234, 425-467,
    • (1991) J. Mol. Struct(Theochem) , vol.234 , pp. 425-467
    • Agren, H.1    Mikkelsen, K.V.2
  • 38
    • 36449003296 scopus 로고
    • Multiconfigurational selfconsistent reaction field theory for nonequilibrium solvation
    • K..V Mikkelsen, A. Cesar, H. Ågren, H.J.Aa. Jensen. (1995) Multiconfigurational selfconsistent reaction field theory for nonequilibrium solvation. J. Chem. Phys. 103(20), 9010-9023
    • (1995) J. Chem. Phys. , vol.103 , Issue.20 , pp. 9010-9023
    • Mikkelsen, K.V.1    Cesar, A.2    Ågren, H.3    Jensen, H.J.Aa.4
  • 39
    • 84946893847 scopus 로고
    • Electrostatic interaction of a solute with a continuum
    • S. Miertus, E. Scrocco, J. Tomasi, (1981), Electrostatic interaction of a solute with a continuum. Chem. phys. 55, 117-129
    • (1981) Chem. Phys. , vol.55 , pp. 117-129
    • Miertus, S.1    Scrocco, E.2    Tomasi, J.3
  • 40
    • 33751220332 scopus 로고
    • Inner shell electron energy loss spectra of the methyl amines and ammonia
    • R.S. Sodhi, C.E. Brion, (1985) Inner shell electron energy loss spectra of the methyl amines and ammonia. J. Electron Spectroc. Relat. Phenom. 36, 187-201.
    • (1985) J. Electron Spectroc. Relat. Phenom. , vol.36 , pp. 187-201
    • Sodhi, R.S.1    Brion, C.E.2
  • 41
    • 2242427238 scopus 로고
    • Vibrational excitation in ESCA and soft X-ray emission spectra of small polyatomic molecules
    • H. Agren, J. Muller (1979) Vibrational excitation in ESCA and soft X-ray emission spectra of small polyatomic molecules. Physica Scripta, 20, 627-630.
    • (1979) Physica Scripta , vol.20 , pp. 627-630
    • Agren, H.1    Muller, J.2
  • 42
    • 0002531355 scopus 로고
    • 3 core-excitation spectra and implications for the radiation chemistry of aqueous systems
    • 3 core-excitation spectra and implications for the radiation chemistry of aqueous systems. Chem. Phys. Lett. 40(1), 1-4
    • (1976) Chem. Phys. Lett. , vol.40 , Issue.1 , pp. 1-4
    • Schwartz, M.E.1
  • 45
    • 0001329320 scopus 로고
    • Femtosecond studies of excited-state proton and deuterium transfer in benzothiazole compounds
    • W. Frey, F. Laermer, T. Elsaesser, (1991) Femtosecond studies of excited-state proton and deuterium transfer in benzothiazole compounds. J. Phys. Chem. 95, 10391-10395
    • (1991) J. Phys. Chem. , vol.95 , pp. 10391-10395
    • Frey, W.1    Laermer, F.2    Elsaesser, T.3


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