메뉴 건너뛰기




Volumn 132, Issue 3, 2010, Pages

Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC DYNAMICS; COLD INJECTION; COMPRESSION WAVES; ELECTRON LOCALIZATIONS; ELECTRONIC TRANSITION; EXCESS ELECTRONS; HIGH ENERGY; INITIAL ENERGY; LINEAR RESPONSE; LIQUID WATER; LOW ENERGIES; MIXED QUANTUM-CLASSICAL DYNAMICS; RELAXATION DYNAMICS; RING POLYMERS; SIZE EFFECTS; SOLVATION SHELL; SOLVENT CAVITY; SOLVENT DYNAMICS; SUPERCRITICAL HELIUM; TIME-SCALES;

EID: 78650706047     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3292576     Document Type: Article
Times cited : (41)

References (81)
  • 4
    • 0007621485 scopus 로고
    • 0031-9007,. 10.1103/PhysRevLett.64.1469
    • F. H. Long, H. Lu, and K. B. Eisenthal, Phys. Rev. Lett. 0031-9007 64, 1469 (1990). 10.1103/PhysRevLett.64.1469
    • (1990) Phys. Rev. Lett. , vol.64 , pp. 1469
    • Long, F.H.1    Lu, H.2    Eisenthal, K.B.3
  • 9
    • 22444439522 scopus 로고    scopus 로고
    • Relaxation dynamics of the hydrated electron: Femtosecond time-resolved resonance Raman and luminescence study
    • DOI 10.1021/jp050828d
    • M. Mizuno, S. Yamaguchi, and T. Tahara, J. Phys. Chem. A 1089-5639 109, 5257 (2005). 10.1021/jp050828d (Pubitemid 41005908)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.24 , pp. 5257-5265
    • Mizuno, M.1    Yamaguchi, S.2    Tahara, T.3
  • 12
    • 0035922558 scopus 로고    scopus 로고
    • A unified electron transfer model for the different precursors and excited states of the hydrated electron
    • DOI 10.1021/jp004516g
    • T. W. Kee, D. H. Son, P. Kambhampati, and P. F. Barbara, J. Phys. Chem. A 1089-5639 105, 8434 (2001). 10.1021/jp004516g (Pubitemid 35378373)
    • (2001) Journal of Physical Chemistry A , vol.105 , Issue.37 , pp. 8434-8439
    • Kee, T.W.1    Son, D.H.2    Kambhampati, P.3    Barbara, P.F.4
  • 13
    • 0037076131 scopus 로고    scopus 로고
    • Solvation dynamics of the hydrated electron depends on its initial degree of electron delocalization
    • DOI 10.1021/jp014291p
    • P. Kambhampati, D. H. Son, T. W. Kee, and P. F. Barbara, J. Phys. Chem. A 1089-5639 106, 2374 (2002). 10.1021/jp014291p (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
  • 18
    • 0007667169 scopus 로고
    • 0022-3654,. 10.1021/j100326a009
    • P. J. Rossky and J. Schnitker, J. Phys. Chem. 0022-3654 92, 4277 (1988). 10.1021/j100326a009
    • (1988) J. Phys. Chem. , vol.92 , pp. 4277
    • Rossky, P.J.1    Schnitker, J.2
  • 20
    • 0001742173 scopus 로고
    • 0021-9606,. 10.1063/1.455057
    • D. F. Coker and B. J. Berne, J. Chem. Phys. 0021-9606 89, 2128 (1988). 10.1063/1.455057
    • (1988) J. Chem. Phys. , vol.89 , pp. 2128
    • Coker, D.F.1    Berne, B.J.2
  • 21
    • 36449004316 scopus 로고
    • 0021-9606,. 10.1063/1.459920
    • B. Space and D. F. Coker, J. Chem. Phys. 0021-9606 94, 1976 (1991). 10.1063/1.459920
    • (1991) J. Chem. Phys. , vol.94 , pp. 1976
    • Space, B.1    Coker, D.F.2
  • 22
    • 0000593564 scopus 로고
    • 0021-9606,. 10.1063/1.462449
    • B. Space and D. F. Coker, J. Chem. Phys. 0021-9606 96, 652 (1992). 10.1063/1.462449
    • (1992) J. Chem. Phys. , vol.96 , pp. 652
    • Space, B.1    Coker, D.F.2
  • 23
    • 0037045169 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1520139
    • J. Eloranta and V. A. Apkarian, J. Chem. Phys. 0021-9606 117, 10139 (2002). 10.1063/1.1520139
    • (2002) J. Chem. Phys. , vol.117 , pp. 10139
    • Eloranta, J.1    Apkarian, V.A.2
  • 25
    • 36749112132 scopus 로고
    • 0021-9606,. 10.1063/1.439462
    • H. D. Meyer and W. H. Miller, J. Chem. Phys. 0021-9606 72, 2272 (1980). 10.1063/1.439462
    • (1980) J. Chem. Phys. , vol.72 , pp. 2272
    • Meyer, H.D.1    Miller, W.H.2
  • 26
    • 13044304431 scopus 로고
    • 0021-9606,. 10.1063/1.459170
    • J. C. Tully, J. Chem. Phys. 0021-9606 93, 1061 (1990). 10.1063/1.459170
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061
    • Tully, J.C.1
  • 27
    • 2742590512 scopus 로고    scopus 로고
    • 0301-7249,. 10.1039/a801824c
    • J. C. Tully, Faraday Discuss. 0301-7249 110, 407 (1998). 10.1039/a801824c
    • (1998) Faraday Discuss. , vol.110 , pp. 407
    • Tully, J.C.1
  • 28
    • 0035473741 scopus 로고    scopus 로고
    • Statistical mechanics of quantum-classical systems
    • DOI 10.1063/1.1400129
    • S. Nielsen, R. Kapral, and G. Ciccotti, J. Chem. Phys. 0021-9606 115, 5805 (2001). 10.1063/1.1400129 (Pubitemid 33006178)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.13 , pp. 5805-5815
    • Nielsen, S.1    Kapral, R.2    Ciccotti, G.3
  • 30
    • 33749237280 scopus 로고    scopus 로고
    • On the short-time limit of ring polymer molecular dynamics
    • DOI 10.1063/1.2357599
    • B. J. Braams and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 125, 124105 (2006). 10.1063/1.2357599 (Pubitemid 44484188)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.12 , pp. 124105
    • Braams, B.J.1    Manolopoulos, D.E.2
  • 31
    • 56849097597 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.3013357
    • T. F. Miller III, J. Chem. Phys. 0021-9606 129, 194502 (2008). 10.1063/1.3013357
    • (2008) J. Chem. Phys. , vol.129 , pp. 194502
    • Miller III, T.F.1
  • 32
    • 0000332705 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.479515
    • S. Jang and G. A. Voth, J. Chem. Phys. 0021-9606 111, 2371 (1999). 10.1063/1.479515
    • (1999) J. Chem. Phys. , vol.111 , pp. 2371
    • Jang, S.1    Voth, G.A.2
  • 33
    • 36449006832 scopus 로고
    • 0021-9606,. 10.1063/1.467176
    • J. S. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 100, 5106 (1994). 10.1063/1.467176
    • (1994) J. Chem. Phys. , vol.100 , pp. 5106
    • Cao, J.S.1    Voth, G.A.2
  • 34
  • 36
  • 37
  • 42
  • 43
    • 0036804903 scopus 로고    scopus 로고
    • Analytical investigations of an electron-water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations
    • DOI 10.1063/1.1503308
    • L. Turi and D. Borgis, J. Chem. Phys. 0021-9606 117, 6186 (2002). 10.1063/1.1503308 (Pubitemid 35295584)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.13 , pp. 6186-6195
    • Turi, L.1    Borgis, D.2
  • 48
    • 67651176187 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.3175802
    • J. Schnitker and P. J. Rossky, J. Chem. Phys. 0021-9606 131, 037102 (2009). 10.1063/1.3175802
    • (2009) J. Chem. Phys. , vol.131 , pp. 037102
    • Schnitker, J.1    Rossky, P.J.2
  • 49
    • 43949100668 scopus 로고    scopus 로고
    • The ultrafast dynamics of photodetachment
    • DOI 10.1146/annurev.physchem.58.032806.104702
    • X. Y. Chen and S. E. Bradforth, Annu. Rev. Phys. Chem. 0066-426X 59, 203 (2008). 10.1146/annurev.physchem.58.032806.104702 (Pubitemid 351703385)
    • (2008) Annual Review of Physical Chemistry , vol.59 , pp. 203-231
    • Chen, X.1    Bradforth, S.E.2
  • 50
    • 0001642065 scopus 로고
    • in, edited by D. Levesque, J. P. Hansen, and J. Zinn-Justin (Elsevier, New York)
    • D. Chandler, in Liquids, Freezing and Glass Transition, edited by, D. Levesque, J. P. Hansen, and, J. Zinn-Justin, (Elsevier, New York, 1991), pp. 193-285.
    • (1991) Liquids, Freezing and Glass Transition , pp. 193-285
    • Chandler, D.1
  • 52
    • 0035935794 scopus 로고    scopus 로고
    • Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations
    • DOI 10.1063/1.1412870
    • E. Geva, Q. Shi, and G. A. Voth, J. Chem. Phys. 0021-9606 115, 9209 (2001). 10.1063/1.1412870 (Pubitemid 33128022)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.20 , pp. 9209-9222
    • Geva, E.1    Shi, Q.2    Voth, G.A.3
  • 53
    • 0030175155 scopus 로고    scopus 로고
    • DL-POLY-2.0: A general-purpose parallel molecular dynamics simulation package
    • DOI 10.1016/S0263-7855(96)00043-4, PII S0263785596000434
    • W. Smith and T. R. Forester, J. Mol. Graphics 0263-7855 14, 136 (1996). 10.1016/S0263-7855(96)00043-4 (Pubitemid 26372493)
    • (1996) Journal of Molecular Graphics , vol.14 , Issue.3 , pp. 136-141
    • Smith, W.1    Forester, T.R.2
  • 55
    • 18844390445 scopus 로고    scopus 로고
    • Quantum diffusion in liquid water from ring polymer molecular dynamics
    • DOI 10.1063/1.2074967, 154504
    • T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 123, 154504 (2005). 10.1063/1.2074967 (Pubitemid 41716932)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.15 , pp. 1-10
    • Miller III, T.F.1    Manolopoulos, D.E.2
  • 56
    • 18844390445 scopus 로고    scopus 로고
    • Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
    • DOI 10.1063/1.1893956, 184503
    • T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 122, 184503 (2005). 10.1063/1.1893956 (Pubitemid 40682828)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.18 , pp. 1-7
    • Miller III, T.F.1    Manolopoulos, D.E.2
  • 57
    • 22944467841 scopus 로고    scopus 로고
    • Chemical reaction rates from ring polymer molecular dynamics
    • DOI 10.1063/1.1850093, 084106
    • I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 122, 084106 (2005). 10.1063/1.1850093 (Pubitemid 41047448)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.8 , pp. 1-12
    • Craig, I.R.1    Manolopoulos, D.E.2
  • 58
    • 33244488719 scopus 로고    scopus 로고
    • 0301-0104,. 10.1016/j.chemphys.2005.07.012
    • I. R. Craig and D. E. Manolopoulos, Chem. Phys. 0301-0104 322, 236 (2006). 10.1016/j.chemphys.2005.07.012
    • (2006) Chem. Phys. , vol.322 , pp. 236
    • Craig, I.R.1    Manolopoulos, D.E.2
  • 59
    • 44349192004 scopus 로고    scopus 로고
    • Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
    • DOI 10.1063/1.2925792
    • T. E. Markland, S. Habershon, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 128, 194506 (2008). 10.1063/1.2925792 (Pubitemid 351733988)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.19 , pp. 194506
    • Markland, T.E.1    Habershon, S.2    Manolopoulos, D.E.3
  • 63
  • 64
    • 48749148224 scopus 로고
    • 0021-9991,. 10.1016/0021-9991(83)90014-1
    • H. C. Andersen, J. Comput. Phys. 0021-9991 52, 24 (1983). 10.1016/0021-9991(83)90014-1
    • (1983) J. Comput. Phys. , vol.52 , pp. 24
    • Andersen, H.C.1
  • 66
  • 67
  • 68
    • 0000216452 scopus 로고
    • 0026-8976,. 10.1080/00268978200100281
    • O. Steinhauser, Mol. Phys. 0026-8976 45, 335 (1982). 10.1080/ 00268978200100281
    • (1982) Mol. Phys. , vol.45 , pp. 335
    • Steinhauser, O.1
  • 69
    • 0001307878 scopus 로고
    • 0066-426X,. 10.1146/annurev.pc.45.100194.003013
    • D. Chandler and K. Leung, Annu. Rev. Phys. Chem. 0066-426X 45, 557 (1994). 10.1146/annurev.pc.45.100194.003013
    • (1994) Annu. Rev. Phys. Chem. , vol.45 , pp. 557
    • Chandler, D.1    Leung, K.2
  • 70
    • 24244444170 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.109.1492
    • P. W. Anderson, Phys. Rev. 0096-8250 109, 1492 (1958). 10.1103/PhysRev.109.1492
    • (1958) Phys. Rev. , vol.109 , pp. 1492
    • Anderson, P.W.1
  • 73
    • 36549101261 scopus 로고
    • 0021-9606,. 10.1063/1.448112
    • R. W. Hall and B. J. Berne, J. Chem. Phys. 0021-9606 81, 3641 (1984). 10.1063/1.448112
    • (1984) J. Chem. Phys. , vol.81 , pp. 3641
    • Hall, R.W.1    Berne, B.J.2
  • 77
    • 0000837273 scopus 로고
    • 0301-0104,. 10.1016/0301-0104(89)80011-4
    • K. A. Motakabbir and P. J. Rossky, Chem. Phys. 0301-0104 129, 253 (1989). 10.1016/0301-0104(89)80011-4
    • (1989) Chem. Phys. , vol.129 , pp. 253
    • Motakabbir, K.A.1    Rossky, P.J.2
  • 78
    • 78651439198 scopus 로고    scopus 로고
    • Smaller differences between our spectra and those reported in Ref. are attributed to the method of calculating the eigenvalues. We have confirmed that our electron absorption spectrum for water at equilibrium quantitatively matches the more recently reported results in Ref..
    • Smaller differences between our spectra and those reported in Ref. are attributed to the method of calculating the eigenvalues. We have confirmed that our electron absorption spectrum for water at equilibrium quantitatively matches the more recently reported results in Ref..
  • 79
    • 7444254947 scopus 로고    scopus 로고
    • Hydrated electron dynamics: From cluster to bulk
    • DOI 10.1126/science.1103527
    • A. E. Bragg, J. R. R. Verlet, A. Kammrath, O. Cheshnovsky, and D. M. Neumark, Science 0036-8075 306, 669 (2004). 10.1126/science.1103527 (Pubitemid 39440911)
    • (2004) Science , vol.306 , Issue.5696 , pp. 669-671
    • Bragg, A.E.1    Verlet, J.R.R.2    Kammrath, A.3    Cheshnovsky, O.4    Neumark, D.M.5
  • 81


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.