http://www.ijms.org Frédéric Haitayan, Francis F. Muguet,   Int. J. Mol. Sci.2004, 5, 110-118
ijms logo mdpi logo
   Ab initio study of alkyl-oxonium cations CnH2n+1OH2+,    n=1,2,3,4

Home

Table of Content

Acknowledgments

Bibliography

ECCC9 logo

BIBLIOGRAPHY

[Anbar 72] M.Anbar, G.A. St.John,H.R. Gloria,R.F. Reinisch. Effect of state of condensation on the ionization potentials of associated liquids.
in Water structure at the water-polymer interface, H.H.G. Jellinek Ed. Plenum Press 1972 , , 85-105
[Assel 99] M. Assel, R Laenen, A. Laubereau Retrapping and solvation dynamics after femtosecond UV excitation of the solvated electron in water
J.Chem.Phys 1999 , 111(15),6869 - 6874
[Astashkin 88] A.V. Astashkin, S.A Dikanov, Y.D Tsvetkov Hyperfine Interactions of Deuterium Nuclei in the nearest surroundings of trapped electrons in alkaline glass
Chem. Phys. Lett. 1988 , 144(3),258-264
[Baltuska 00] A. Baltuska Hydrated electron dynamics explored with 5-fs optical pulses
Doctoral dissertation., 2000, University Library of Groningen, ISBN 90-367-1209-2 ( )
[Baltuska 99] Baltuska, A., Emde, M. F., Pshenichnikov, M. S., D.A. Wiersma Early-time dynamics of the photoexcitedhydrated electron
J.Phys. Chem. 1999 , 103(49) , 10065-10082
Correction : J.Phys. Chem. A. 1999; 103(49); 10664-10664. (
[Bartels 00] D.M. Bartels; Crowell, R. A.. Photoionization Yield vs Energy in H2O and D2O
J. Phys. Chem. 2000 , 104(15) , 3349-3355
[Bennet 64] Bennet, Mile, Thomas Electron Spin Resonance Spectra of Hydrated Electron prepared by Reaction of Atomic Sodium with Ice at 77°K
Nature 1964 , n°4922 919-920. (see also J. Chem. Soc A,1393 (1967)).
[Benson 60] S.W. Benson The foundations of chemical kinetics
McGraw-Hill (New York) 1960 ,
[Blandamer 70] M.J. Blandamer, M/F/ Fox Theory and Applications of Charge-Transfer-To-Solvent Spectra
Chem. Rev. 1970 , 70 , 59-92
[Chatzidimitriou-Dreismann 97] C.A Chatzidimitriou-Dreismann Proton nonlocality and decoherence in condensed matter predictions and experimental results
in Advances in Chemical Physics ( I. Prigogine, S.A Rice Eds ) 1997 , Vol 109 ,393-430. John Wiley.
[Collinson 62] E. Collinson, F.S. Dainton, D.R.Smith, S. Tazuké Evidence for the Unit Negative Charge on the "Hydrogen Atom" formed by the action of Ionising Radiation on Aqueous Systems.
Proc. Chem 1962 , 88,3781-3785
[Crowell 96] Crowell, R. A.. D.M. Bartels; Multiphoton Ionization of Liquid Water with 3.0-5.0 Ev Photons
J. Phys. Chem. 1996 , 100(45) , 17940-17949
[Czapki 62] G.Czapski, H.A.Schwarz The nature of the reducing radical in water radiolysis.
J. Phys. Chem. 1962 , 66,471-474
[Daigoku 01] K. Daigoku, N. Miura, K. Hashimoto Electronic states of NH4(NH3)n (n=0-4) cluster radicals.
Chem. Phys. Lett. 2001 , 346 , 81-88
[Dalton 01] T. Helgaker, H.J.Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, A.A. Auer, K.L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T.B. Pedersen, T.A. Ruden, A. Sanchez, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P.R. Taylor, and O. Vahtras
Dalton, a molecular electronic structure program, Release 1.2
WWW site
[Davis 01] A. V. Davis, M. T. Zanni, R. Weinkauf, D. M. Neumark Comment on "Iodine effect on the relaxation pathway of photoexcited I-(H2O)n clusters".
Chem. Phys. Lett.
[Dedonder01] C. Dedonder-Lardeux, D. Grosswasser, C. Jouvet, S. Martrenchard Dissociative hydrogen transfer in indole–(NH3)n clusters.
PhysChemComm 2001 , , 21-23
[Dickinson 00] H. Dickinson, S.R. Mackenzie, T.P. Softley (2+1) REMPI and (2+1') MATI Spectroscopy of H2O
Phys. Chem. Chem. Phys. 2000 , 2 , 4669
[Emde 98] M.F. Emde, A. Baltuska, A. Kummrow, M..S Pshenichnikow, D.A. Wiersma Ultrafast librational dynamics of the hydrated electron
Phys. Rev. Lett. 1998 , 88(21),4645 - 4648
[Ermoshin 02] V. A. Ermoshin, A. L. Sobolewski , W. Domcke Development of an effective single-electron model of the electronic structure of hydronium and hydronium/water clusters
Chem. Phys. Lett. 2002 , 356(5-6) , 556-562 ( link , )
[Fecko 01] C.J. Fecko, J.D. Eaves, and A. Tokmakoff Polarization-selective low frequency Raman spectroscopy of liquids
The Tenth International Conference on Time-resolved Vibrational Spectroscopy May 21-25, 2001 Okazaki (JAPAN) ( PDF file )
[Frischkorn 00] C. Frischkorn, M.T. Zanni, A.V Davis D.M. Neumark Electron solvation dynamics of I-.(NH3)n clusters
Molecular Photoionization, Faraday Discussions 2000 , 115 49-62
[Jung 01] J-M Jung, H. Gress, R. Voltz Single Photon Ionization of Liquid Alcohols and Water
22nd Miller Conference on Radiation Chemistry 2001 , Contributed paper n°20
[Gauduel 00] Y. Gauduel, H. Gelabert Primary steps of an electron-proton reaction in aqueous electrolyte solutions
Chem. Phys. 2000 , 256(3),333 - 350
[Gauduel 96] Y. Gauduel, H. Gelabert Short-time electron transfer processes in ionic aqueous solution : counterion and H/D isotope effects on electron-atom pairs relaxation
J. Phys. Chem. 1996 , 100(33),13993-14004
[Gauduel 94b] Y. Gauduel Ultrafast electron and proton reactivity in molecular liquids
in Ultrafast Dynamics of Chemical Systems J.D. Simon Ed. (Kluwer) 1994 , 81-136
[Gauduel 94] Y. Gauduel. Ultrafast concerted electron-proton transfers in a protic liquid.
1994 191-204, in "Ultrafast reaction Dynamics and Solvent Effects" , Y. Gauduel & P.J Rossky Eds. AIP Press, New York.
[Gauduel 93] Y. Gauduel, S. Pommeret, A. Antonetti Early formation of electron-radical pairs in a polar protic liquid : evidence of ultrafast concerted electron-proton transfers
J. Phys. Chem 1993 , 97(1),134 - 142
[Gauduel 90] Y. Gauduel, S. Pommeret, A. Antonetti Femtosecond spectroscopy of an Encounter Pair Radical (H3O+--e-)hyd in Concentrated Aqueous Solution.
J. Am. Chem. Soc. 1990 , 112(8),2925-2931
[Gellene 84] G. I. Gellene & Porter R.F Experimental evidence for metastable states of D3O. and its monohydrate by neutralized ion beam spectroscopy.
J. Chem. Phys. 1984 , 81 , 5570-5576
[Griffith 87] Griffith W.J;Harris F.M;Beynon J.H Experimental evidence for the stability of the NH4.,H3O., H3S.,H3. radicals by neutralization-reionization spectroscopy.
Int. J. Mass Spectro. and ion proc.1987 , 77 , 233-239
[Golden 84] S. Golden, T.R Tuttle Limitation on Determining Excess-Electron Structures by Magnetic Resonance Methods.
J. Phys. Chem. 1984 , 88,3781-3785
[Gravitt 62] J.C Gravitt, G.E. Gross, D.K. Benson Motion of F centers in KCl and KI.
J. Chem. Phys. 1984 , 88,3781-3785
[Gregoire 00] GREGOIRE G. , DEDONDER-LARDEUX C. , C. Jouvet, MARTRENCHARD S. , PEREMANS A. , SOLGADI D. Picosecond hydrogen transfer in the Phenol-(NH3)n=1-3 excited state
J.Phys.Chem A 2000 , 104(40) , 9087-9090
[Gregoire 01] GREGOIRE G. , DEDONDER-LARDEUX C. , C. Jouvet,, MARTRENCHARD S. , SOLGADI D. Has the excited state proton transfer ever been observed in phenol-(NH3)n molecular clusters ?
J.Phys.Chem A 2001 , 105(25) , 5971-5976
[Hameka 87] H.F. Hameka, G.W. Robinson, C.J Marsden. Structure of the hydrated electron.
J. Phys. Chem. 1987 , 91(12) , 3150-3157
[Hertwig 99] A. Hertwig, H. Hippler, A.N. Unterreiner Transient spectra, formation, and geminate recombination of solvated electrons in pure water UV-photolysis : an alternative view
Phys.Chem.Chem.Phys 1999 , 1,5633-5642
[Hudgins 94] D.M. Hudgins, R.F. Porter Studies of the hydrated oxonium radical H3O.(H2O)n and ammoniated ammonium radical NH4.(NH3)n by neutralized ion beam techniques.
Int. J. Mass Spec. Ion Proc. 1994 , 130 , 49-64
Note : this paper was written by the graduate student of Porter, after Prof. Porter's death.
[Isaac 99] E.D.Isaacs,A.Shukla,P.M.Platzman, D.R.Hamann,B.Barbiellini,A.Tulk Covalency of the hydrogen bond in Ice : A direct X-ray measurement.
Physical review letters 1999 , 82(3) , 600-603.
see also online : Water and Ice: Researchers now understand how H2O's unique properties result from its bonds. Scientific American explorations. January 25, 1999.
see also online : Physic New Preview .
[Ishiuchi 00] S. Ishiuchi, M. Saeki, M. Sakai, M. Fujii IR Dip spectra of photochemical reaction products in a phenol/ammonia cluster - Examination of intracluster hydrogen transfer
Chem. Phys. Lett 2000 , 322 , 27-32
[Jouve 98] F. Jouve Xgraphic Version 4.04. Graphic software.
[Kevan 81] L. Kevan Solvated electron structure in Glassy Matrices.
Acc. Chem. Res. 1981 , 14 138-145.
[Khalil 00] M. Khalil , Oleg Golonzka , N. Demirdvven , C.J. Fecko and A. Tokmakoff Polarization-selective femtosecond Raman spectroscopy of isotropic and anisotropic vibrational dynamics in liquids
Chem. Phys. Lett. 2000 , 321 (3-4) , 231-237
[Kloepfer 98] J. A. Kloepfer, V. H. Vilchiz, V. A. Lenchenkov and S. E. Bradforth Femtosecond dynamics of photodetachment of the iodide anion in solution: resonant excitation into the charge-transfer-to-solvent state
Chem. Phys. Lett. 1998 , 298(1-3) , 120-128
[Kummrow 98] Kummrow, A.; Emde, M. F.; Baltuska, A.; Pshenichnikov, M. S., D.A. Wiersma Wave Packet Dynamics in Ultrafast Spectroscopy of the Hydrated Electron
J. Chem. Phys. 1998 , 102(23) , 4172-4176
[Laenen 01] R Laenen, T. Roth Generation of solvated electrons in neat water: new results from femtosecond spectroscopy
J. Mol. Struct. 2001 , 598 , 37-42
[Laenen 00] R Laenen, T. Roth, A. Laubereau Novel precursors of solvated electrons in water : evidence for a charge transfer process
Phys. Rev. Lett. 2000 , 85(1),50-53
[Lee 84] J.Lee, G.W. Robinson Indole: A Model System for One-Photon Threshold Photoionization in Polar Media.
J. Chem. Phys. 1984 , 81 , 1203-1208
[Lee 85a] J.Lee, G.W. Robinson Solvent Isotope Effect on Electron-Transfer Processes
J. Phys. Chem. 1985 , 89 , 1872-1875
[Lee 85b] J.Lee, G.W. Robinson , Electron hydration dynamics using the 2-Anilinonaphtalene precursor
J.Am.Chem.Soc. 1985 , 107 , 6153-6156
[Lee 86] J. Lee,G.W. Robinson , S. P. Webb, L. A. Philips,J. H. Clar Hydration Dynamics of Protons from Photon Initiated Acids
J.Am.Chem.Soc. 1986 , 108 , 6538-6542
[Lee 91] G. H. Lee, S. T. Arnold, J. G. Eaton, H. W. Sarkas, K. H. Bowen, C. Ludewigt, H. Haberland. Negative Ion Photoelectron Spectroscopy of Solvated Electron Cluster Anions, (H2O)¯n; and (NH3)¯n
Z. Phys.D-Atoms, Molecules, and Clusters 1991 , 20 , 9 (
[Lehr 99] L. Lehr, M.T. Zanni, C. Frischkorn, R. Weinkauf,D.M. Neumark Electron solvation in finite systems : femtosecond dynamics of iodide.(water)n anion clusters
Science 1999 , 284(5414) 635 - 638
[Lenchenkov 01] V. Lenchenkov, J. Kloepfer, V. Vilchiz, S. E. Bradforth Electron photodetachment from [Fe(CN)6]4- photoelectron relaxation and geminate recombination
Chem. Phys. Lett. 2001 , 342 (3-4) , 277-286
[Madsen 00] D. Madsen, C.L Thomsen, J. Thogersen, S.R Keiding Temperature dependent relaxation and recombination dynamics of the hydrated electron
J.Chem.Phys. 2000 , 113(3),1126-1134
[Magee 64] J.L. Magee Remarks in discussion : detection of intermediates.
Radiat. Res. Suppl. 1964 , 4 , 20-21
[Martrenchard 99] MARTRENCHARD-BARRA S. , DEDONDER-LARDEUX C. , C. Jouvet, SOLGADI D. , VERVLOET M. , GREGOIRE G. , DIMICOLI I. Proton-transfer reaction in the ground state of phenol-ammonia clusters : an experimental study
Chem. Phys. Lett. 1999 , 310(1-2) , 173-179
[McLoughlin 92] P. W. McLoughlin, G. I. Gellene Ab initio investigation of possible dynamical stabilization of the oxonium radical,
J. Phys. Chem. 1992, 96(11) , 4396-4404
[McGowen 94] J. L. McGowen, H. M. Ajo, J. Z. Zhang, B. J. Schwartz Femtosecond Studies of Hydrated Electron Recombination Following Multiphoton Ionization at 390 nm
Chem. Phys.Lett. 1994 , 229(4-5) , 504-510
[Migus 87] A. Migus, Y. Gauduel, J. L. Martin, and A. Antonetti Excess electrons in liquid water: First evidence of a prehydrated state with femtosecond lifetime
Phys. Rev. Lett. 1987 , 58 , 1559-1562
[Mizuno 01a] Misao Mizuno, Tahei Tahara Novel Resonance Raman Enhancement of Local Structure around Solvated Electrons in Water
J.Phys.Chem A 2001 , 105(20) , 4887-4893
[Mizuno 01b] Misao Mizuno, Tahei Tahara Picosecond time-resolved Resonance Raman Spectra of Solvated Electrons.
The Tenth International Conference on Time-resolved Vibrational Spectroscopy May 21-25, 2001 Okazaki (JAPAN) ( PDF file )
[Moore 85] R.A. Moore, J. Lee, G.W. Robinson Hydration dynamics of electrons from a fluorescent probe molecule.
J. Phys. Chem. 1985 , 89 , 3648-36542
[Morrone 02] J. A. Morrone and M. E. Tuckerman Ab initio molecular dynamics study of proton mobility in liquid methanol.
J. Chem. Phys. 2002, 117, 4403
[Mott 48] N.F. Mott, R.W. Gurney Electronic Processes in Ionic Crystals.
Oxford at the Clarendon Press 1948
[Muguet 92] F. F. Muguet Investigation of diffuse intermolecular electronic systems
Ph.D. dissertation.. 1992 Publisher: UMI (Ann Arbor, MI, USA ).
[Muguet 94] F. F. Muguet, G.W. Robinson, Energetics and formation of the "hydrated electron" within an itinerant radical model.
Ultrafast reaction dynamics and solvent effects. (Yann Gauduel, Peter J. Rossky Eds) AIP Conference Proceeding 1994 , 298 , 158-170 ( -- update )
[Muguet 95] F. F. Muguet, G.W. Robinson, Towards a new correction method for the BSSE : Application to the ammonia dimer.
Journal of Chemical Physics 1995, 102(9), 3648-3654 ,
[Muguet 96a] F. F. Muguet , H. Gelabert, Y. Gauduel MCSCF-RPA study of the electronic excitation spectrum of the hydrated hydronium radical
J. Chim. Phys. 1996 , 93 ,1808-1827 ( -- ). See also WATOC 96
[Muguet 96b] F. F. Muguet MCSCF vibrational spectra of the symmetric and asymmetric dihydronium cations
J. Mol. Structure (Theochem) 1996 , 368 , 173-196 ( )
[Muguet 98a] F. F. Muguet Ab initio study of the Equilibrium and Dissociation saddle point geometries of the hydronium radical.
Internet J. Chem 1998 , 1 , 24 ,see also ECCC3A
[Muguet 98b] F. F. Muguet Coupling between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical. Internet J. Chem 1998 , 1 , 25 ,see also ECCC4A
[Muguet 99] F. F. Muguet Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations.
Internet J. Chem 1999 , 2 , 25 ,see also ECCC5B
[Muguet 01] F. F. Muguet A Radical Cure to the Old Cavity Problem in Radiation Chemistry of Protic Solvents.
ECCC7 2001
[Natzle 81] W. C. Natzle, C.B Moore, D. M. Goodall , W. Frisch and J. F.Holzwarth. Dissociative Ionization of Water Induced by Single-Photon Vibrational Excitation
J. Phys. Chem. 1981 , 85(20), 2882-2884
[Nestmann 85] B.Nestmann, S.D Peyerimhoff Calculation of the discrete component of resonance states in negative ions by variation of nuclear charges.
J. Phys. B: At. Mol. Phys 1985 , 18 , 615 - 626
[Nikogosyan 83] D.N Nikogosyan, A.E. Oraevsky, V.I. Rupasov Two-photon ionization and dissociation of liquid water by powerful laser UV radiation.
Chem. Phys. 1983 , 77 , 131-143
[Nonose 99] S.Nonose, T. Taguchi, K. Mizuma and K.Fuke Electronic spectra of solvated NH4 radicals, NH4(NH3)n (n= 1 - 6)
Europ. Phys. J. D 1999 , 9 , 309-311 (
[Nonose 02] S.Nonose, T. Taguchi, F. Chen, S. Iwata K.Fuke Electronic Spectra and Structures of Solvated NH4 Radicals, NH4(NH3)n (n= 1 - 8)
J. Phys. Chem. A 2002 , 106(21) , 5242-5248 (
[Pepin 92] C. Pepin, D. Houde, H. Remita, T. Goulet, J.-P. Jay-Gerin Evidence for resonance-enhanced multiphoton ionization of liquid water using 2 eV laser light: Variation of hydrated electron absorbance with femtosecond pulse intensity
Phys. Rev. Lett. 1992 , 69(23) , 3389-3392
[Ogasawara 84] M. Ogasawara, O. Claesson, H. Yoshida, A. Lund Localized electrons in crystalline 1,6-Hexanediol and 1,8-Octanediol studied by absorption spectroscopy at 4.2 and 77 K
J. Phys. Chem. 1984 , 88(21) , 5004-5008
[Peon 99] Peon, J.; Hess, G. C.; Pecourt, J.-M. L.; Yuzawa, T., Kohler, B. Ultrafast Photoionization Dynamics of Indole in Water
J. Phys. Chem. 1999 , 103(14) , 2460-2466
[Pino 99] G. Pino, G. Grégoire, C.Dedonder-Lardeux, C. Jouvet , S. Martrenchard and D. Solgadi Intracluster hydrogen transfer followed by dissociation in the phenol-(NH3)3 excited state : PhOH(S1)-(NH3)3 --> PhO. + (NH4)(NH3)2
J. Chem. Phys. 1999 , 111(24),10747 - 10749
[Pino 00] G. Pino, G. Grégoire, C.Dedonder-Lardeux, C. Jouvet , S. Martrenchard and D. Solgadi A forgotten channel in the excited state dynamics of phenol-(ammonia)n clusters : hydrogen transfer
PCCP (physical chemistry chemical physics) 2000, 2(4),893-900
[Pohl 37] R.W. Pohl Electron Conductivity and Photochemical Processes in Alkali-Halide Crystals
Proc. Phys. Soc. (London) 1937 , 49,3-31
[Pommeret 01] Pommeret, S., Gobert, F.; Mostafavi, M., Lampre, I., Mialocq, J.-C Femtochemistry of the Hydrated Electron at Decimolar Concentration,
J. Phys. Chem. 2001 , 105(51) , 11400-11406
[Pommeret 91] S. Pommeret, A. Antonetti, Y. Gauduel Electron hydration in pure liquid water. Existence of two nonequilibrium configurations in the near-infrared region.
J. Phys. Chem. 1991 , 113(24) , 9105-9111
[Price 91] J. M. Price, M. W. Crofton, Yuan T. Lee Vibrational spectroscopy of the ammoniated ammonium ions NH4+ (NH3)n ( n= 1-10),
J. Phys. Chem. 1991 , 95(6) , 2182-2195
[Radi 99] P. P. Radi, P. Beaud, D. Franzke, H.-M. Frey, T.Gerber, B. Mischler, and A.-P. Tzannis Femtosecond photoionization of (H2O)n and (D2O)n clusters
J. Chem. Phys. 1999, 111(2) , 512-518 ( ( link )
[Reuther 96] A. Reuther, A. Laubereau , D. N. Nikogosyan Primary Photochemical Processes in Water
J. Phys. Chem. 1996 , 100 (42), 16794 -16800
[Robinson 87] G.W Robinson, H.F. Hameka, The hydrated electron -- Jekyll and Hyde in a test tube.
SPIE Laser applications to chemical dynamics 1987 , 742 , 82-86
[Schaftenaar 97] G. Schaftenaar Molden graphics package
[Schwartz 76] M.E. Schwartz Theoretical studies of excited states of H3O. and of core-excited NH3 : comparisons with equivalent core analysis of NH3 core-excitation spectra and implications for the radiation chemistry of aqueous systems.
Chem. Phys. Lett. 1976, 40(1) , 1-4
[Sander 00] M. U. Sander, M. S. Gudiksen, K. Luther, J. Troe. Liquid water ionization: mechanistic implications of the H/D isotope effect in the geminate recombination of hydrated electrons
Chem. Phys. 2000 , 258(2-3) , 257-265
[Sander 93a] M.U. Sander, K. Luther, J. Troe Excitation Energy Dependence of the Photoionization of Liquid Water.
J. Phys. Chem. 1993 , 97(44) ,11489-11492
[Sander 93b] M.U. Sander, K. Luther, J. Troe On the Photoionization Mechanism of Liquid Water.
Ber. Bunsenges. Phys. Chem. 1993 , 97(8) ,953-960
[Schlick 76] S. Schlick, P.A. Narayan, L. Kevan. ESR line shape studies of trapped electrons in gamma-irradiated 17O enriched 10M NaOH alkaline ice glass.
Journal of Chemical Physics 1976 , 64(8) ,3153-3160
[Schmidt 93] M.W Schmidt K.K. Baldrige, J.A Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery. J. Comput. Chem.1993 14 ,1347-1363 GAMESS .
[Schmidt 95] K.H. Schmidt,D.M. Bartels Lack of ionic strength effect in the recombination of hydrated electrons : (e-)aq + (e-)aq --> 2OH- + H2
Chem. Phys. 1995 , 190,145-152
[Schulman 62] J.H. Schulman, W.D. Compton Color Centers in Solids.
Pergamon Press - MacMillan (New York) 1962
[Shiraishi 88] H. Shiraishi, K. Ishigure, K. Morokuma. An ESR study on solvated electron in water and alcohols : Difference in the g factor and related analysis of the electronic state by MO calculation.
J. Chem. Phys. 1988 , 88(8), 4637-4649
[Silva 98] C. Silva, P.K. Walhout, K. Yokoyama, P.F. Barbara Femtosecond solvation dynamics of the hydrated electron
Phys. Rev. Lett. 1998 , 80(5),1086-1089
[Sobolewski 99] A. L. Sobolewski ,W. Domcke Ab initio investigations on the photophysics of indole
Chem. Phys. Lett. 1999 , 315 (3-4), 293-298
[Sobolewski 00a] A. L. Sobolewski ,W. Domcke Photoejection of electrons from Pyrrole into an aqueous environment : ab initio results on pyrrole-water clusters.
Chem. Phys. Lett. 2000 , 321(5-6) , 479-484 (
[Sobolewski 00b] A. L. Sobolewski ,W. Domcke A. L. Sobolewski , W. Domcke Photoinduced charge separation in indole-water clusters
Chem. Phys. Lett. 2000 , 329 (1-2) , 130-137
[Sobolewski 01] A. L. Sobolewski ,W. Domcke Photoinduced electron and proton transfer in phenol and its clusters with water and ammonia
J.Phys.Chem A 2001 , 105(40) , 9275 - 9283
[Sobolewski 02a] A. L. Sobolewski ,W. Domcke Hydrated hydronium: a cluster model of the solvated electron ?
PCCP (physical chemistry chemical physics) 2002, 4 (1),4-10
[Sobolewski 02b] A. L. Sobolewski ,W. Domcke Ab initio investigation of the structure and spectroscopy of hydronium-water clusters.
J.Phys.Chem A 2002 , 106(1) , 4158-4167
[Sobolewski 02c] A. L. Sobolewski ,W. Domcke , C. Dedonder-Lardeux, C. Jouvet Excited-state hydrogen detachment and hydrogen transfer driven by repulsive pi-sigma* states: A new paradigm for nonradiative decay in aromatic biomolecules
PCCP (physical chemistry chemical physics) 2002, 4(7),1093-1100
[Sosa 93] R.M. Sosa, P. Gardiol, O. N. Ventura. 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. 1993 , 297 , 337-345
[Sukhonosov 98] Ya. Sukhonosov Formation of Excitons in Liquid Water during Irradiation.
High Energy Chemistry 1998 , 32(2) ,71-76 (transl from Russian)
[Tachikawa 88] H. Tachikwa, M. Ogasawara, M. Lindgren, A. Lund Ab initio Calculations on localized electrons in Alcoholic matrices : Hydrogen-Bond defect model.
J. Phys. Chem. 1988 , 92(7) , 1712-1715
[Tahara 01] Tahei Tahara A new observation and a new method in time-resolved Raman Spectroscopy
The Tenth International Conference on Time-resolved Vibrational Spectroscopy May 21-25, 2001 Okazaki (JAPAN) ( PDF file )
[Tauber 01] Michael J. Tauber , Richard A. Mathies Fluorescence and Resonance Raman Spectra of the Aqueous Solvated Electron
J.Phys.Chem A 2001 , 105(49) , 10952-10960
[Tauber 02] Michael J. Tauber , Richard A. Mathies Resonance Raman Spectra and vibronic analysis of the Aqueous Solvated Electron
Chem. Phys. Lett. 2002 , 354 , 518-526
[Thomsen 99] C.L Thomsen , D. Madsen, S.R Keiding, J. Thogersen, O. Christiansen Two-photon dissociation and ionization of liquid water studied by femtosecond transient absorption spectroscopy
J.Chem.Phys. 1999 , 110(7),3453-3462
[Tuttle 91] Thomas R. Tuttle, Sidney Golden Solvated electrons: What is solvated ?
J.Phys.Chem 1991 , 95(15) , 5725-5736
[Vila 02] F. Vila K.D. Jordan Theoretical Study of the Dipole-Bound Excited States of I-(H2O)4
J. Phys. Chem. 2002 , 106(7), 1391-1397
[Vilchiz 01] Vilchiz, V. H.; Kloepfer, J. A.; Germaine, A. C.; Lenchenkov, V. A.; Bradforth, S.E Map for the Relaxation Dynamics of Hot Photoelectrons Injected into Liquid Water via Anion Threshold Photodetachment and above Threshold Solvent Ionization
J. Phys. Chem. 2001 , 105(10) , 1711-1723
[Wu 00] G. Wu, Y. Katsumura , Y. Muroya, X. Li, Y. Terada, Hydrated electron in subcritical and supercritical water: a pulse radiolysis study
Chemical Physics Letters 2000 , 325 (5-6) ,531-536 check also : Pulse Radiolysis of Supercritical Water at Katsumura Laboratory .
[Yang 01] Chao-Yie Yang, Kim F. Wong, Munir S. Skaf, Peter J. Rossky Instantaneous normal mode analysis of hydrated electron solvation dynamics
J. Chem. Phys. 2001 , 114(8) , 3598-3611
[Zhao 95] Y. Zhao, G.R.Freeman Solvated electron mobility in liquid tert-butanol
Canadian Journal of Chemistry 1995 , 73 , 389-391.





Introduction

Methods

Initial Geometries

Geometry optimizations

Optimization Summary

Intermolecular frequency range

Whole frequency range

Discussion

Conclusion

Molecular Diversity Preservation International (MDPI)