-
10
-
-
0000148487
-
-
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
-
-
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
-
-
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
-
17
-
-
0001184688
-
-
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).
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 2070
-
-
Gutowsky, H.S.1
Chuang, C.2
Keen, J.D.3
Klots, T.D.4
Emilsson, T.5
-
21
-
-
36749112963
-
-
J. M. Lisy, A. Tramer, M. F. Vernon, and Y. T. Lee, J. Chem. Phys. 77, 4733 (1981).
-
(1981)
J. Chem. Phys.
, vol.77
, pp. 4733
-
-
Lisy, J.M.1
Tramer, A.2
Vernon, M.F.3
Lee, Y.T.4
-
22
-
-
36549095126
-
-
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
-
-
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
-
-
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
-
-
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
-
26
-
-
0000055997
-
-
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).
-
(1995)
Ber. Bunsenges. Phys. Chem.
, vol.99
, pp. 457
-
-
Luckhaus, D.1
Quack, M.2
Schmitt, U.3
Suhm, M.A.4
-
32
-
-
0642339630
-
-
D. E. O'Reilly, J. Chem. Phys. 49, 5416 (1969); 52, 5974 (1970).
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 5974
-
-
-
43
-
-
36549099454
-
-
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
-
-
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
-
46
-
-
26544447599
-
-
K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9080
-
-
Laasonen, K.1
Sprik, M.2
Parrinello, M.3
Car, R.4
-
48
-
-
0000135791
-
-
M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Chem. Phys. 103, 150 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 150
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
49
-
-
7244260263
-
-
M. Benoit, M. Bernasconi, P. Focher, and M. Parrinello, Phys. Rev. Lett. 76, 2934 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 2934
-
-
Benoit, M.1
Bernasconi, M.2
Focher, P.3
Parrinello, M.4
-
50
-
-
0002807508
-
-
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
-
-
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
-
-
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
-
-
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
-
-
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
-
58
-
-
36449002026
-
-
C. L. Collins, K. Morihashi, Y. Yamaguchi, and H. F. Schaefer II I, J. Chem. Phys. 103, 6051 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 6051
-
-
Collins, C.L.1
Morihashi, K.2
Yamaguchi, Y.3
Schaefer III, H.F.4
-
69
-
-
4143140008
-
-
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.
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