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Volumn 106, Issue 11, 1997, Pages 4658-4664

Ab initio molecular dynamics simulation of liquid hydrogen fluoride

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EID: 0000948374     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473988     Document Type: Article
Times cited : (87)

References (73)
  • 10
    • 0000148487 scopus 로고
    • D. F. Smith, J. Chem. Phys. 28, 1040 (1958); J. Mol. Spectrosc. 3, 473 (1959).
    • (1958) J. Chem. Phys. , vol.28 , pp. 1040
    • Smith, D.F.1
  • 11
    • 4143071637 scopus 로고
    • D. F. Smith, J. Chem. Phys. 28, 1040 (1958); J. Mol. Spectrosc. 3, 473 (1959).
    • (1959) J. Mol. Spectrosc. , vol.3 , pp. 473
  • 16
    • 36549097173 scopus 로고
    • B. J. Howard, T. R. Dyke, and W. Klemperer, J. Chem. Phys. 81, 5417 (1984); H. S. Gutowsky, C. Chuang, J. D. Keen, T. D. Klots, and T. Emilsson, ibid. 83, 2070 (1985).
    • (1984) J. Chem. Phys. , vol.81 , pp. 5417
    • Howard, B.J.1    Dyke, T.R.2    Klemperer, W.3
  • 22
    • 36549095126 scopus 로고
    • D. W. Michael, and J. M. Lisy, J. Chem. Phys. 85, 2528 (1986); J. Phys. Chem. 99, 16501 (1995); M. A. Suhm and D. J. Nesbitt, Chem. Soc. Rev. 24, 45 (1995).
    • (1986) J. Chem. Phys. , vol.85 , pp. 2528
    • Michael, D.W.1    Lisy, J.M.2
  • 23
    • 0001505018 scopus 로고
    • D. W. Michael, and J. M. Lisy, J. Chem. Phys. 85, 2528 (1986); J. Phys. Chem. 99, 16501 (1995); M. A. Suhm and D. J. Nesbitt, Chem. Soc. Rev. 24, 45 (1995).
    • (1995) J. Phys. Chem. , vol.99 , pp. 16501
  • 24
    • 11944274300 scopus 로고
    • D. W. Michael, and J. M. Lisy, J. Chem. Phys. 85, 2528 (1986); J. Phys. Chem. 99, 16501 (1995); M. A. Suhm and D. J. Nesbitt, Chem. Soc. Rev. 24, 45 (1995).
    • (1995) Chem. Soc. Rev. , vol.24 , pp. 45
    • Suhm, M.A.1    Nesbitt, D.J.2
  • 25
    • 0000055997 scopus 로고
    • M. Quack, U. Schmitt, and M. A. Suhm, Chem. Phys. Lett. 208, 446 (1993); D. Luckhaus, M. Quack, U. Schmitt, and M. A. Suhm, Ber. Bunsenges. Phys. Chem. 99, 457 (1995).
    • (1993) Chem. Phys. Lett. , vol.208 , pp. 446
    • Quack, M.1    Schmitt, U.2    Suhm, M.A.3
  • 32
    • 0642339630 scopus 로고
    • D. E. O'Reilly, J. Chem. Phys. 49, 5416 (1969); 52, 5974 (1970).
    • (1970) J. Chem. Phys. , vol.52 , pp. 5974
  • 43
    • 36549099454 scopus 로고
    • More recently, higher quality ab initio potential surfaces have become available: P. R. Bunker, M. Kofranek, H. Lischka, and A. Karpfen, J. Chem. Phys. 89, 3002 (1988) and M. Quack and M. A. Suhm, J. Chem. Phys. 95, 28 (1991).
    • (1988) J. Chem. Phys. , vol.89 , pp. 3002
    • Bunker, P.R.1    Kofranek, M.2    Lischka, H.3    Karpfen, A.4
  • 44
    • 36449006688 scopus 로고
    • More recently, higher quality ab initio potential surfaces have become available: P. R. Bunker, M. Kofranek, H. Lischka, and A. Karpfen, J. Chem. Phys. 89, 3002 (1988) and M. Quack and M. A. Suhm, J. Chem. Phys. 95, 28 (1991).
    • (1991) J. Chem. Phys. , vol.95 , pp. 28
    • Quack, M.1    Suhm, M.A.2
  • 50
    • 0002807508 scopus 로고
    • Les Houches (France), NATO ASI Series, Plenum, New York
    • See e.g., R. Car, M. Parrinello, Proceedings of the NATO ARW: Simple Molecular Systems at very High Density, Les Houches (France), NATO ASI Series, (Plenum, New York, 1988); G. Galli and M. Parrinello, in Computer Simulations in Material Science, edited by M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991), p. 283, and references therein; M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); D. K. Remler and P. A. Madden, Mol. Phys. 70, 691 (1990).
    • (1988) Proceedings of the NATO ARW: Simple Molecular Systems at Very High Density
    • Car, R.1    Parrinello, M.2
  • 51
    • 0001418525 scopus 로고
    • edited by M. Meyer, V. Pontikis Kluwer, Dordrecht, and references therein
    • See e.g., R. Car, M. Parrinello, Proceedings of the NATO ARW: Simple Molecular Systems at very High Density, Les Houches (France), NATO ASI Series, (Plenum, New York, 1988); G. Galli and M. Parrinello, in Computer Simulations in Material Science, edited by M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991), p. 283, and references therein; M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); D. K. Remler and P. A. Madden, Mol. Phys. 70, 691 (1990).
    • (1991) Computer Simulations in Material Science , pp. 283
    • Galli, G.1    Parrinello, M.2
  • 52
    • 11944256577 scopus 로고
    • See e.g., R. Car, M. Parrinello, Proceedings of the NATO ARW: Simple Molecular Systems at very High Density, Les Houches (France), NATO ASI Series, (Plenum, New York, 1988); G. Galli and M. Parrinello, in Computer Simulations in Material Science, edited by M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991), p. 283, and references therein; M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); D. K. Remler and P. A. Madden, Mol. Phys. 70, 691 (1990).
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 53
    • 0001650213 scopus 로고
    • See e.g., R. Car, M. Parrinello, Proceedings of the NATO ARW: Simple Molecular Systems at very High Density, Les Houches (France), NATO ASI Series, (Plenum, New York, 1988); G. Galli and M. Parrinello, in Computer Simulations in Material Science, edited by M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991), p. 283, and references therein; M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); D. K. Remler and P. A. Madden, Mol. Phys. 70, 691 (1990).
    • (1990) Mol. Phys. , vol.70 , pp. 691
    • Remler, D.K.1    Madden, P.A.2
  • 54
    • 0003925484 scopus 로고
    • Max-Planck-Institut für Festkörperforschung, Stuttgart with the help of the group for numerical intensive computations of IBM Research Laboratory Zürich and the Abteilung Parrinello of MPI Stuttgart
    • CPMD version 3.0, written by Jürg Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart (1995), with the help of the group for numerical intensive computations of IBM Research Laboratory Zürich and the Abteilung Parrinello of MPI Stuttgart.
    • (1995) CPMD Version 3.0
    • Hutter, J.1
  • 69
    • 4143140008 scopus 로고    scopus 로고
    • note
    • FF up to a distance of 3.6 Å (including the shoulder) is 5 in our simulation, 8 in Ref. 30 and 7 in Ref. 31.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.