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Volumn 131, Issue 11, 2009, Pages

Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches

Author keywords

[No Author keywords available]

Indexed keywords

HYBRID DYNAMICS; IONIC MONOMERS; MEAN FIELD; NON-ADIABATIC; POST-IONIZATION; QUANTITATIVE AGREEMENT; QUANTUM APPROACH; RARE GAS; THEORETICAL APPROACH; TRAJECTORY SURFACE HOPPING;

EID: 72949104316     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3224855     Document Type: Article
Times cited : (24)

References (53)
  • 1
    • 0003447168 scopus 로고
    • Clusters of atoms and molecules
    • edited by H. Haberland (Springer, New York)
    • Clusters of Atoms and Molecules, Springer Ser. Chem. Phys. Vol. 52, edited by, H. Haberland, (Springer, New York, 1994).
    • (1994) Springer Ser. Chem. Phys. , vol.52
  • 5
    • 33947483877 scopus 로고
    • 0002-7863. 10.1021/ja00905a002
    • F. O. Ellison, J. Am. Chem. Soc. 0002-7863 85, 3540 (1963). 10.1021/ja00905a002
    • (1963) J. Am. Chem. Soc. , vol.85 , pp. 3540
    • Ellison, F.O.1
  • 6
    • 34250930798 scopus 로고
    • 0044-3328. 10.1007/BF01329203
    • P. Ehrenfest, Z. Phys. 0044-3328 45, 455 (1927). 10.1007/BF01329203
    • (1927) Z. Phys. , vol.45 , pp. 455
    • Ehrenfest, P.1
  • 7
    • 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
  • 8
    • 33748685656 scopus 로고    scopus 로고
    • Theoretical modeling of postionization fragmentation of rare-gas trimer cations
    • DOI 10.1063/1.2337632
    • I. Janeček, D. Hrivák, R. Kalus, and F. X. Gadea, J. Chem. Phys. 0021-9606 125, 104315 (2006). 10.1063/1.2337632 (Pubitemid 44396506)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.10 , pp. 104315
    • Janecek, I.1    Hrivnak, D.2    Kalus, R.3    Gadea, F.X.4
  • 11
    • 34547926319 scopus 로고    scopus 로고
    • n,=2 to 11) following electron-impact ionization: Modeling and comparison with experiment
    • DOI 10.1063/1.2194552
    • D. Bonhommeau, N. Halberstadt, and A. Viel, J. Chem. Phys. 0021-9606 124, 184314 (2006). 10.1063/1.2194552 (Pubitemid 43736804)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.18 , pp. 184314
    • Bonhommeau, D.1    Halberstadt, N.2    Viel, A.3
  • 13
    • 0000051294 scopus 로고
    • 0301-0104. 10.1016/0301-0104(89)87044-2
    • M. Amarouche, F. X. Gadea, and J. Durup, Chem. Phys. 0301-0104 130, 145 (1989). 10.1016/0301-0104(89)87044-2
    • (1989) Chem. Phys. , vol.130 , pp. 145
    • Amarouche, M.1    Gadea, F.X.2    Durup, J.3
  • 14
    • 21644432491 scopus 로고
    • 0301-0104. 10.1016/0301-0104(90)80005-I
    • F. X. Gadea and M. Amarouche, Chem. Phys. 0301-0104 140, 385 (1990). 10.1016/0301-0104(90)80005-I
    • (1990) Chem. Phys. , vol.140 , pp. 385
    • Gadea, F.X.1    Amarouche, M.2
  • 16
    • 12044260119 scopus 로고
    • 0031-9228. 10.1063/1.881293
    • W. H. Zurek, Phys. Today 0031-9228 44, 36 (1991). 10.1063/1.881293
    • (1991) Phys. Today , vol.44 , pp. 36
    • Zurek, W.H.1
  • 18
    • 72949118828 scopus 로고    scopus 로고
    • note
    • Note that noninteger charges can still be produced for degenerate adiabatic states; here, for example, in the case of dissocation into three monomers. This is not a real drawback, however, as the noninteger charges can easily be removed by rotations in the electronic state subspace corresponding to the degenerate energy level.
  • 19
    • 36449008654 scopus 로고
    • 0021-9606. 10.1063/1.466051
    • R. A. Aziz, J. Chem. Phys. 0021-9606 99, 4518 (1993). 10.1063/1.466051
    • (1993) J. Chem. Phys. , vol.99 , pp. 4518
    • Aziz, R.A.1
  • 23
    • 0037438338 scopus 로고    scopus 로고
    • 0301-0104. 10.1016/S0301-0104(02)00934-5
    • P. Paška, D. Hrivák, and R. Kalus, Chem. Phys. 0301-0104 286, 237 (2003). 10.1016/S0301-0104(02)00934-5
    • (2003) Chem. Phys. , vol.286 , pp. 237
    • Paška, P.1    Hrivák, D.2    Kalus, R.3
  • 24
    • 72949123193 scopus 로고    scopus 로고
    • note
    • Dependence of fragmentation patterns on the initial vibration excitation of neutrals was discussed in Ref.. The initial excitation of neutrals used in the present calculation slightly overestimates experimental assessments (Ref.) and may by part supply necessary delocalization of the nuclei due to nuclear quantum effects, not explicitly included in the classical Monte Carlo simulation.
  • 25
    • 0035366608 scopus 로고    scopus 로고
    • A natural decay of mixing algorithm for non-Born-Oppenheimer trajectories
    • DOI 10.1063/1.1368388
    • M. D. Hack and D. G. Truhlar, J. Chem. Phys. 0021-9606 114, 9305 (2001). 10.1063/1.1368388 (Pubitemid 32535599)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.21 , pp. 9305-9314
    • Hack, M.D.1    Truhlar, D.G.2
  • 26
    • 72949118246 scopus 로고    scopus 로고
    • note
    • j.
  • 27
  • 28
    • 33751052200 scopus 로고
    • 0021-9606. 10.1063/1.445888
    • N. C. Blais and D. G. Truhlar, J. Chem. Phys. 0021-9606 79, 1334 (1983). 10.1063/1.445888
    • (1983) J. Chem. Phys. , vol.79 , pp. 1334
    • Blais, N.C.1    Truhlar, D.G.2
  • 31
    • 72949102787 scopus 로고    scopus 로고
    • note
    • As is known from a previous study, the C method does not conserve the total angular momentum of nuclei, even if its initial value is set to zero. We briefly discuss this issue at the end of Sec..
  • 33
    • 72949110320 scopus 로고    scopus 로고
    • note
    • t→0.
  • 36
    • 0346732487 scopus 로고
    • 0031-9007. 10.1103/PhysRevLett.52.109
    • U. Buck and H. Meyer, Phys. Rev. Lett. 0031-9007 52, 109 (1984). 10.1103/PhysRevLett.52.109
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 109
    • Buck, U.1    Meyer, H.2
  • 37
    • 0001654879 scopus 로고
    • 0021-9606. 10.1063/1.449974
    • U. Buck and H. Meyer, J. Chem. Phys. 0021-9606 84, 4854 (1986). 10.1063/1.449974
    • (1986) J. Chem. Phys. , vol.84 , pp. 4854
    • Buck, U.1    Meyer, H.2
  • 38
    • 0000735771 scopus 로고
    • 0022-3654. 10.1021/j100316a008
    • U. Buck, J. Phys. Chem. 0022-3654 92, 1023 (1988). 10.1021/j100316a008
    • (1988) J. Phys. Chem. , vol.92 , pp. 1023
    • Buck, U.1
  • 42
    • 23944514136 scopus 로고    scopus 로고
    • n, =3 to 14: A realistic multisurface dynamical study
    • DOI 10.1063/1.1953530, 054316
    • D. Bonhommeau, A. Viel, and N. Halberstadt, J. Chem. Phys. 0021-9606 123, 054316 (2005). 10.1063/1.1953530 (Pubitemid 41203894)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.5 , pp. 1-13
    • Bonhommeau, D.1    Viel, A.2    Halberstadt, N.3
  • 44
    • 0034319757 scopus 로고    scopus 로고
    • Interatomic Coulombic decay in van der Waals clusters and impact of nuclear motion
    • DOI 10.1103/PhysRevLett.85.4490
    • R. Santra, J. Zobeley, L. S. Cederbaum, and N. Moiseyev, Phys. Rev. Lett. 0031-9007 85, 4490 (2000). 10.1103/PhysRevLett.85.4490 (Pubitemid 32024873)
    • (2000) Physical Review Letters , vol.85 , Issue.21 , pp. 4490-4493
    • Santra, R.1    Zobeley, J.2    Cederbaum, L.S.3    Moiseyev, N.4
  • 45
    • 0036655459 scopus 로고    scopus 로고
    • 1050-2947. 10.1103/PhysRevA.66.012707
    • P. L. Bartlett and A. T. Stelbovits, Phys. Rev. A 1050-2947 66, 012707 (2002). 10.1103/PhysRevA.66.012707
    • (2002) Phys. Rev. A , vol.66 , pp. 012707
    • Bartlett, P.L.1    Stelbovits, A.T.2
  • 48
  • 49
    • 72949112394 scopus 로고    scopus 로고
    • note
    • Following the settings of Ref., the zero of energy is identified with the fully dissociate state Rg+ +Rg+Rg with the spin-orbit coupling neglected and, consequently, the energy of Rg+ (P2 3/2) +Rg+Rg corresponds then to -1/3 of the energy splitting between Rg+ (P2 3/2) and Rg+ (P2 1/2) induced by the spin-orbit interaction.
  • 50
    • 0037090392 scopus 로고    scopus 로고
    • 0301-0104. 10.1016/S0301-0104(02)00371-3
    • R. Kalus and D. Hrivák, Chem. Phys. 0301-0104 278, 21 (2002). 10.1016/S0301-0104(02)00371-3
    • (2002) Chem. Phys. , vol.278 , pp. 21
    • Kalus, R.1    Hrivák, D.2
  • 51
    • 3342902068 scopus 로고
    • 0031-9007. 10.1103/PhysRevLett.62.241
    • J. Jellinek and D. H. Li, Phys. Rev. Lett. 0031-9007 62, 241 (1989). 10.1103/PhysRevLett.62.241
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 241
    • Jellinek, J.1    Li, D.H.2
  • 52
    • 72949095400 scopus 로고    scopus 로고
    • note
    • In general, quenching is quite rare for the C method due to algorithm constraints and typically a few (up to ten) electronic hops are detected within the 100 ps time window. For a few trajectories, however, the hop frequency exceeds 100 hops per 100 ps, which eventually leads to a perceptible break of the nuclear angular momentum conservation for these anomalous trajectories.


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