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Volumn 131, Issue 16, 2009, Pages

Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED EQUATION; ELECTRON SPINS; ELECTRONIC DYNAMICS; FRAGMENTATION PROCESS; HEAVY NUCLEUS; HYDROCARBON MOLECULES; INTENSE LASER FIELD; INTERNUCLEAR DISTANCES; INTRAMOLECULAR HYDROGEN; MIGRATION PROCESS; MOLECULAR SYSTEMS; MULTICONFIGURATION; NON-BORN OPPENHEIMER; NUCLEAR MODEL; PROTON SPINS; PROTONIC; TIME-DEPENDENT; TIME-DEPENDENT HARTREE-FOCK;

EID: 72049101910     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3249967     Document Type: Article
Times cited : (59)

References (76)
  • 1
    • 34547909579 scopus 로고    scopus 로고
    • The future of attosecond spectroscopy
    • DOI 10.1126/science.1142135
    • P. H. Bucksbaum, Science 0036-8075 317, 766 (2007). 10.1126/science. 1142135 (Pubitemid 47257907)
    • (2007) Science , vol.317 , Issue.5839 , pp. 766-769
    • Bucksbaum, P.H.1
  • 2
    • 43949093798 scopus 로고    scopus 로고
    • Attosecond electron dynamics
    • DOI 10.1146/annurev.physchem.59.032607.093532
    • M. F. Kling and M. J. J. Vrakking, Annu. Rev. Phys. Chem. 0066-426X 59, 463 (2008). 10.1146/annurev.physchem.59.032607.093532 (Pubitemid 351703395)
    • (2008) Annual Review of Physical Chemistry , vol.59 , pp. 463-492
    • Kling, M.F.1    Vrakking, M.J.J.2
  • 3
    • 0036500608 scopus 로고    scopus 로고
    • Laser chemistry and physics: The next frontier
    • DOI 10.1126/science.1068449
    • K. Yamanouchi, Science 0036-8075 295, 1659 (2002). 10.1126/science. 1068449 (Pubitemid 34202891)
    • (2002) Science , vol.295 , Issue.5560 , pp. 1659-1660
    • Yamanouchi, K.1
  • 9
    • 40149112030 scopus 로고    scopus 로고
    • Acetylene-vinylidene isomerization in ultrashort intense laser fields studied by triple ion-coincidence momentum imaging
    • DOI 10.1063/1.2828557
    • A. Hishikawa, A. Matsuda, E. J. Takahashi, and M. Fushitani, J. Chem. Phys. 0021-9606 128, 084302 (2008). 10.1063/1.2828557 (Pubitemid 351328689)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.8 , pp. 084302
    • Hishikawa, A.1    Matsuda, A.2    Takahashi, E.J.3    Fushitani, M.4
  • 12
    • 59249103861 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/j.cplett.2008.12.097
    • H. Xu, T. Okino, and K. Yamanouchi, Chem. Phys. Lett. 0009-2614 469, 255 (2009). 10.1016/j.cplett.2008.12.097
    • (2009) Chem. Phys. Lett. , vol.469 , pp. 255
    • Xu, H.1    Okino, T.2    Yamanouchi, K.3
  • 13
    • 63849284385 scopus 로고    scopus 로고
    • 0031-9007, 10.1103/PhysRevLett.102.123001
    • M. Førre, S. Barmaki, and H. Bachau, Phys. Rev. Lett. 0031-9007 102, 123001 (2009). 10.1103/PhysRevLett.102.123001
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 123001
    • Førre, M.1    Barmaki, S.2    Bachau, H.3
  • 15
    • 26444478567 scopus 로고    scopus 로고
    • Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states
    • DOI 10.1063/1.2050649, 134320
    • T. S. Zyubina, Y. A. Dyakov, S. H. Lin, A. D. Bandrauk, and A. M. Mebel, J. Chem. Phys. 0021-9606 123, 134320 (2005). 10.1063/1.2050649 (Pubitemid 41434719)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.13 , pp. 1-13
    • Zyubina, T.S.1    Dyakov, Y.A.2    Lin, S.H.3    Bandrauk, A.D.4    Mebel, A.M.5
  • 17
    • 57749096268 scopus 로고    scopus 로고
    • 0021-9606, 10.1063/1.3037204
    • A. M. Mebel and A. D. Bandrauk, J. Chem. Phys. 0021-9606 129, 224311 (2008). 10.1063/1.3037204
    • (2008) J. Chem. Phys. , vol.129 , pp. 224311
    • Mebel, A.M.1    Bandrauk, A.D.2
  • 19
    • 41549106719 scopus 로고    scopus 로고
    • 0021-9606, 10.1063/1.2895043
    • L. S. Cederbaum, J. Chem. Phys. 0021-9606 128, 124101 (2008). 10.1063/1.2895043
    • (2008) J. Chem. Phys. , vol.128 , pp. 124101
    • Cederbaum, L.S.1
  • 22
    • 0032546683 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/S0009-2614(98)00461-8
    • I. Kawata, H. Kono, and Y. Fujimura, Chem. Phys. Lett. 0009-2614 289, 546 (1998). 10.1016/S0009-2614(98)00461-8
    • (1998) Chem. Phys. Lett. , vol.289 , pp. 546
    • Kawata, I.1    Kono, H.2    Fujimura, Y.3
  • 23
    • 0000304039 scopus 로고    scopus 로고
    • edited by R. J. Gordon and Y. Fujimura (World Scientific, Singapore)
    • H. Kono and I. Kawata, in Advances in Multi-Photon Processes and Spectroscopy, edited by, R. J. Gordon, and, Y. Fujimura, (World Scientific, Singapore, 2001), Vol. 14, p. 165.
    • (2001) Advances in Multi-Photon Processes and Spectroscopy , vol.14 , pp. 165
    • Kono, H.1    Kawata, I.2
  • 27
    • 33746913026 scopus 로고    scopus 로고
    • Theoretical investigations of the electronic and nuclear dynamics of molecules in intense laser fields: Quantum mechanical wave packet approaches
    • DOI 10.1246/bcsj.79.196
    • H. Kono, Y. Sato, M. Kanno, K. Nakai, and T. Kato, Bull. Chem. Soc. Jpn. 0009-2673 79, 196 (2006). 10.1246/bcsj.79.196 (Pubitemid 44670244)
    • (2006) Bulletin of the Chemical Society of Japan , vol.79 , Issue.2 , pp. 196-227
    • Kono, H.1    Sato, Y.2    Kanno, M.3    Nakai, K.4    Kato, T.5
  • 30
    • 36049001789 scopus 로고    scopus 로고
    • Generalization of classical mechanics for nuclear motions on nonadiabatically coupled potential energy surfaces in chemical reactions
    • DOI 10.1021/jp072233j
    • K. Takatsuka, J. Phys. Chem. A 1089-5639 111, 10196 (2007). 10.1021/jp072233j (Pubitemid 350080195)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.41 , pp. 10196-10204
    • Takatsuka, K.1
  • 31
    • 53449083306 scopus 로고    scopus 로고
    • 0021-9606, 10.1063/1.2987302
    • T. Yonehara and K. Takatsuka, J. Chem. Phys. 0021-9606 129, 134109 (2008). 10.1063/1.2987302
    • (2008) J. Chem. Phys. , vol.129 , pp. 134109
    • Yonehara, T.1    Takatsuka, K.2
  • 34
    • 3042674959 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/j.cplett.2004.05.106
    • T. Kato and H. Kono, Chem. Phys. Lett. 0009-2614 392, 533 (2004). 10.1016/j.cplett.2004.05.106
    • (2004) Chem. Phys. Lett. , vol.392 , pp. 533
    • Kato, T.1    Kono, H.2
  • 36
    • 43949136116 scopus 로고    scopus 로고
    • Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions
    • DOI 10.1063/1.2912066
    • T. Kato and H. Kono, J. Chem. Phys. 0021-9606 128, 184102 (2008). 10.1063/1.2912066 (Pubitemid 351707224)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.18 , pp. 184102
    • Kato, T.1    Kono, H.2
  • 38
    • 24544432103 scopus 로고
    • 0096-8250, 10.1103/PhysRev.97.1474
    • P. O. Löwdin, Phys. Rev. 0096-8250 97, 1474 (1955). 10.1103/PhysRev.97.1474
    • (1955) Phys. Rev. , vol.97 , pp. 1474
    • Löwdin, P.O.1
  • 39
    • 0008495348 scopus 로고
    • 0096-8250, 10.1103/PhysRev.185.90
    • I. L. Thomas, Phys. Rev. 0096-8250 185, 90 (1969). 10.1103/PhysRev.185.90
    • (1969) Phys. Rev. , vol.185 , pp. 90
    • Thomas, I.L.1
  • 40
    • 0008495349 scopus 로고
    • 1050-2947, 10.1103/PhysRevA.2.1200
    • I. L. Thomas and H. W. Joy, Phys. Rev. A 1050-2947 2, 1200 (1970). 10.1103/PhysRevA.2.1200
    • (1970) Phys. Rev. A , vol.2 , pp. 1200
    • Thomas, I.L.1    Joy, H.W.2
  • 41
    • 0008513534 scopus 로고
    • 0009-2614, 10.1016/0009-2614(86)80493-6
    • B. A. Pettitt, Chem. Phys. Lett. 0009-2614 130, 399 (1986). 10.1016/0009-2614(86)80493-6
    • (1986) Chem. Phys. Lett. , vol.130 , pp. 399
    • Pettitt, B.A.1
  • 42
    • 27844458722 scopus 로고
    • 0953-4075, 10.1088/0022-3700/20/9/006
    • B. A. Pettitt and W. Danchura, J. Phys. B 0953-4075 20, 1899 (1987). 10.1088/0022-3700/20/9/006
    • (1987) J. Phys. B , vol.20 , pp. 1899
    • Pettitt, B.A.1    Danchura, W.2
  • 45
    • 0037138604 scopus 로고    scopus 로고
    • Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory
    • DOI 10.1002/qua.1106
    • H. Nakai, Int. J. Quantum Chem. 0020-7608 86, 511 (2002). 10.1002/qua.1106 (Pubitemid 34167458)
    • (2002) International Journal of Quantum Chemistry , vol.86 , Issue.6 , pp. 511-517
    • Nakai, H.1
  • 46
    • 21244432372 scopus 로고    scopus 로고
    • Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory
    • DOI 10.1063/1.1871914, 164101
    • H. Nakai, M. Hoshino, and K. Miyamoto, J. Chem. Phys. 0021-9606 122, 164101 (2005). 10.1063/1.1871914 (Pubitemid 40890438)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.16 , pp. 1-10
    • Nakai, H.1    Hoshino, M.2    Miyamoto, K.3    Hyodo, S.4
  • 47
    • 1542301526 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/j.cplett.2004.02.006
    • M. Cafiero and L. Adamowicz, Chem. Phys. Lett. 0009-2614 387, 136 (2004). 10.1016/j.cplett.2004.02.006
    • (2004) Chem. Phys. Lett. , vol.387 , pp. 136
    • Cafiero, M.1    Adamowicz, L.2
  • 48
    • 0000091516 scopus 로고    scopus 로고
    • Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory
    • DOI 10.1016/S0009-2614(01)00836-3, PII S0009261401008363
    • H. Nakai, K. Sodeyama, and M. Hoshino, Chem. Phys. Lett. 0009-2614 345, 118 (2001). 10.1016/S0009-2614(01)00836-3 (Pubitemid 33628429)
    • (2001) Chemical Physics Letters , vol.345 , Issue.1-2 , pp. 118-124
    • Nakai, H.1    Sodeyama, K.2    Hoshino, M.3
  • 50
    • 33845566287 scopus 로고    scopus 로고
    • Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM
    • DOI 10.1016/j.cplett.2006.11.054, PII S0009261406017088
    • K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, and H. Nakai, Chem. Phys. Lett. 0009-2614 433, 409 (2007). 10.1016/j.cplett.2006.11.054 (Pubitemid 44937221)
    • (2007) Chemical Physics Letters , vol.433 , Issue.4-6 , pp. 409-415
    • Sodeyama, K.1    Nishizawa, H.2    Hoshino, M.3    Kobayashi, M.4    Nakai, H.5
  • 51
    • 0036732047 scopus 로고    scopus 로고
    • Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
    • DOI 10.1063/1.1494980
    • S. P. Webb, T. Iordanov, and S. Hammes-Schiffer, J. Chem. Phys. 0021-9606 117, 4106 (2002). 10.1063/1.1494980 (Pubitemid 35037643)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.9 , pp. 4106-4118
    • Webb, S.P.1    Iordanov, T.2    Hammes-Schiffer, S.3
  • 52
    • 2142652177 scopus 로고    scopus 로고
    • 0031-9007, 10.1103/PhysRevLett.92.103002
    • M. V. Pak and S. Hammes-Schiffer, Phys. Rev. Lett. 0031-9007 92, 103002 (2004). 10.1103/PhysRevLett.92.103002
    • (2004) Phys. Rev. Lett. , vol.92 , pp. 103002
    • Pak, M.V.1    Hammes-Schiffer, S.2
  • 56
    • 0037125483 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/S0009-2614(02)00881-3
    • M. Tachikawa, Chem. Phys. Lett. 0009-2614 360, 494 (2002). 10.1016/S0009-2614(02)00881-3
    • (2002) Chem. Phys. Lett. , vol.360 , pp. 494
    • Tachikawa, M.1
  • 57
    • 0037439913 scopus 로고    scopus 로고
    • 0021-9606, 10.1063/1.1528951
    • H. Nakai and K. Sodeyama, J. Chem. Phys. 0021-9606 118, 1119 (2003). 10.1063/1.1528951
    • (2003) J. Chem. Phys. , vol.118 , pp. 1119
    • Nakai, H.1    Sodeyama, K.2
  • 58
    • 42949137920 scopus 로고    scopus 로고
    • Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule
    • DOI 10.1063/1.2912939
    • T. Ishimoto, M. Tachikawa, and U. Nagashima, J. Chem. Phys. 0021-9606 128, 164118 (2008). 10.1063/1.2912939 (Pubitemid 351620509)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.16 , pp. 164118
    • Ishimoto, T.1    Tachikawa, M.2    Nagashima, U.3
  • 60
    • 42449135431 scopus 로고    scopus 로고
    • Solving the electron-nuclear Schrodinger equation of helium atom and its isoelectronic ions with the free iterative-complement-interaction method
    • DOI 10.1063/1.2904562
    • H. Nakashima and H. Nakatsuji, J. Chem. Phys. 0021-9606 128, 154107 (2008). 10.1063/1.2904562 (Pubitemid 351574610)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154107
    • Nakashima, H.1    Nakatsuji, H.2
  • 61
    • 42449158596 scopus 로고    scopus 로고
    • Solving the electron and electron-nuclear Schrodinger equations for the excited states of helium atom with the free iterative-complement-interaction method
    • DOI 10.1063/1.2904871
    • H. Nakashima, Y. Hijikata, and H. Nakatsuji, J. Chem. Phys. 0021-9606 128, 154108 (2008). 10.1063/1.2904871 (Pubitemid 351574611)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154108
    • Nakashima, H.1    Hijikata, Y.2    Nakatsuji, H.3
  • 63
    • 35248814836 scopus 로고    scopus 로고
    • Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation
    • DOI 10.1002/qua.21379
    • H. Nakai, Int. J. Quantum Chem. 0020-7608 107, 2849 (2007). 10.1002/qua.21379 (Pubitemid 47560672)
    • (2007) International Journal of Quantum Chemistry , vol.107 , Issue.14 , pp. 2849-2869
    • Nakai, H.1
  • 64
    • 34250375642 scopus 로고    scopus 로고
    • Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach
    • DOI 10.1021/jp0704463
    • M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer, J. Phys. Chem. A 1089-5639 111, 4522 (2007). 10.1021/jp0704463 (Pubitemid 46910804)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.20 , pp. 4522-4526
    • Pak, M.V.1    Chakraborty, A.2    Hammes-Schiffer, S.3
  • 68
    • 0035967399 scopus 로고    scopus 로고
    • Complete electron nuclear dynamics
    • DOI 10.1021/jp003824b
    • E. Deumens and Y. Öhrn, J. Phys. Chem. A 1089-5639 105, 2660 (2001). 10.1021/jp003824b (Pubitemid 35373134)
    • (2001) Journal of Physical Chemistry A , vol.105 , Issue.12 , pp. 2660-2667
    • Deumens, E.1    Ohrn, Y.2
  • 70
    • 22944455515 scopus 로고    scopus 로고
    • +
    • DOI 10.1016/j.cplett.2005.06.047, PII S0009261405009115
    • G. K. Paramonov, Chem. Phys. Lett. 0009-2614 411, 350 (2005). 10.1016/j.cplett.2005.06.047 (Pubitemid 41042428)
    • (2005) Chemical Physics Letters , vol.411 , Issue.4-6 , pp. 350-356
    • Paramonov, G.K.1
  • 72
    • 63249135425 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/j.cplett.2009.03.013
    • M. Nest, Chem. Phys. Lett. 0009-2614 472, 171 (2009). 10.1016/j.cplett.2009.03.013
    • (2009) Chem. Phys. Lett. , vol.472 , pp. 171
    • Nest, M.1
  • 73
    • 0001115344 scopus 로고
    • 1050-2947, 10.1103/PhysRevA.36.1544
    • H. J. Monkhorst, Phys. Rev. A 1050-2947 36, 1544 (1987). 10.1103/PhysRevA.36.1544
    • (1987) Phys. Rev. A , vol.36 , pp. 1544
    • Monkhorst, H.J.1
  • 74
    • 84959186380 scopus 로고
    • 0068-6735, 10.1017/S0305004100016108
    • P. A. M. Dirac, Proc. Cambridge Philos. Soc. 0068-6735 26, 376 (1930). 10.1017/S0305004100016108
    • (1930) Proc. Cambridge Philos. Soc. , vol.26 , pp. 376
    • Dirac, P.A.M.1


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