-
1
-
-
36549097173
-
-
B. J. Howard, T. R. Dyke, and W. Klemperer, J. Chem. Phys., 81, 5417 (1984).
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 5417
-
-
Howard, B.J.1
Dyke, T.R.2
Klemperer, W.3
-
2
-
-
36549101715
-
-
A. S. Pine, W. J. Lafferty, and B. J. Howard, J. Chem. Phys., 81, 2939 (1984).
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 2939
-
-
Pine, A.S.1
Lafferty, W.J.2
Howard, B.J.3
-
3
-
-
0001184688
-
-
H. S. Gutowsky, C. Chuang, J. D. Keen, T. D. Klots, and T. Emilsson, J. Chem. Phys., 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
-
7
-
-
0000598279
-
-
K. D. Kolenbrander, C. E. Dykstra, and J. M. Lisy, J. Chem. Phys., 88, 5995 (1988).
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 5995
-
-
Kolenbrander, K.D.1
Dykstra, C.E.2
Lisy, J.M.3
-
8
-
-
0001485623
-
-
K. v. Puttkamer, M. Quack, and M. A. Suhm, Mol. Phys., 65, 1025 (1988).
-
(1988)
Mol. Phys.
, vol.65
, pp. 1025
-
-
Puttkamer, K.V.1
Quack, M.2
Suhm, M.A.3
-
12
-
-
36449006688
-
-
M. Quack and M. A. Suhm, J. Chem. Phys., 95, 28 (1991); M. Quack and M. A. Suhm in Conceptual Perspectives in Quantum Chemistry, Vol. III, E. S. Kryachko and J.-L. Calais, Eds., Kluwer, Dordrecht 1997, pp. 417-465.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 28
-
-
Quack, M.1
Suhm, M.A.2
-
13
-
-
0001416980
-
-
E. S. Kryachko and J.-L. Calais, Eds., Kluwer, Dordrecht
-
M. Quack and M. A. Suhm, J. Chem. Phys., 95, 28 (1991); M. Quack and M. A. Suhm in Conceptual Perspectives in Quantum Chemistry, Vol. III, E. S. Kryachko and J.-L. Calais, Eds., Kluwer, Dordrecht 1997, pp. 417-465.
-
(1997)
Conceptual Perspectives in Quantum Chemistry
, vol.3
, pp. 417-465
-
-
Quack, M.1
Suhm, M.A.2
-
15
-
-
0001029758
-
-
M. A. Suhm, J. T. Farrell, Jr., A. Mcllroy, and D. J. Nesbitt, J. Chem. Phys., 97, 5341 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 5341
-
-
Suhm, M.A.1
Farrell Jr., J.T.2
Mcllroy, A.3
Nesbitt, D.J.4
-
16
-
-
0027579543
-
-
M A. Suhm, J. T. Farrell, Jr., S. Ashworth, and D. J. Nesbitt, J. Chem. Phys., 98, 5985 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5985
-
-
Suhm, M.A.1
Farrell Jr., J.T.2
Ashworth, S.3
Nesbitt, D.J.4
-
17
-
-
0000055997
-
-
M. Quack, U. Schmitt, and M. A. Suhm, Chem. Phys. Lett., 208, 446 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.208
, pp. 446
-
-
Quack, M.1
Schmitt, U.2
Suhm, M.A.3
-
18
-
-
0001861503
-
-
and to appear
-
M. Quack, J. Stohner, and M. A. Suhm, J. Mol. Struct., 294, 33 (1993), and to appear.
-
(1993)
J. Mol. Struct.
, vol.294
, pp. 33
-
-
Quack, M.1
Stohner, J.2
Suhm, M.A.3
-
21
-
-
0003106127
-
-
R. J. Bemish, M. Wu, and R. E. Miller, Faraday Discuss., 97, 57 (1994).
-
(1994)
Faraday Discuss.
, vol.97
, pp. 57
-
-
Bemish, R.J.1
Wu, M.2
Miller, R.E.3
-
23
-
-
0001560411
-
-
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
-
25
-
-
0000939257
-
-
D. H. Zhang, Q. Wu, J. Z. H. Zhang, M. von Dirke, and Z. Bačić, J. Chem. Phys., 102, 2315 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 2315
-
-
Zhang, D.H.1
Wu, Q.2
Zhang, J.Z.H.3
Von Dirke, M.4
Bačić, Z.5
-
26
-
-
36448998996
-
-
Q. Wu, D. H. Zhang, and J. Z. H. Zhang, J. Chem. Phys., 103, 2548 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 2548
-
-
Wu, Q.1
Zhang, D.H.2
Zhang, J.Z.H.3
-
27
-
-
0000454649
-
-
J. P. Maier and M. Quack, Eds., Vdf Publishers, Zürich
-
R. Signorell, Y. He, H. B. Müller, M. Quack, and M. A. Suhm, In Proceedings of the 10th International Symposium on Atomic, Molecular, Cluster, Ion, and Surface Physics, J. P. Maier and M. Quack, Eds., Vdf Publishers, Zürich, 1996, p. 256.
-
(1996)
Proceedings of the 10th International Symposium on Atomic, Molecular, Cluster, Ion, and Surface Physics
, pp. 256
-
-
Signorell, R.1
He, Y.2
Müller, H.B.3
Quack, M.4
Suhm, M.A.5
-
31
-
-
0006709106
-
-
Springer, Berlin
-
P. Schuster, Ed., Hydrogen Bonds, Topics in Current Chemistry Volume 120, Springer, Berlin, 1984.
-
(1984)
Hydrogen Bonds, Topics in Current Chemistry
, vol.120
-
-
Schuster, P.1
-
33
-
-
36449009489
-
-
R. Ludwig, F. Weinhold, and T. C. Farrar, J. Chem. Phys., 102, 5118 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5118
-
-
Ludwig, R.1
Weinhold, F.2
Farrar, T.C.3
-
34
-
-
33745181247
-
-
M. C. Holthausen, C. Heinemann, H. H. Cornehl, W. Koch, and H. Schwarz, J. Chem. Phys., 102, 4931 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 4931
-
-
Holthausen, M.C.1
Heinemann, C.2
Cornehl, H.H.3
Koch, W.4
Schwarz, H.5
-
35
-
-
0347698522
-
-
A. v. d. Avoird, P. E. S. Wormer, and R. Moszynski, Chem. Rev., 94, 1931 (1994).
-
(1994)
Chem. Rev.
, vol.94
, pp. 1931
-
-
Avoird, A.V.D.1
Wormer, P.E.S.2
Moszynski, R.3
-
36
-
-
33845471696
-
-
J. F. Gaw, Y. Yamaguchi, M. A. Vincent, and H. F. Schaefer, III, J. Am. Chem. Soc., 106, 3133 (1984).
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 3133
-
-
Gaw, J.F.1
Yamaguchi, Y.2
Vincent, M.A.3
Schaefer III, H.F.4
-
38
-
-
0000927046
-
-
M. Kofranek, H. Lischka, and A. Karpfen, Chem. Phys., 121, 137 (1988).
-
(1988)
Chem. Phys.
, vol.121
, pp. 137
-
-
Kofranek, M.1
Lischka, H.2
Karpfen, A.3
-
40
-
-
0008972086
-
-
P. Jensen, P. R. Bunker, A. Karpfen, M. Kofranek, and H. Lischka, J. Chem. Phys., 93, 6266 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 6266
-
-
Jensen, P.1
Bunker, P.R.2
Karpfen, A.3
Kofranek, M.4
Lischka, H.5
-
43
-
-
4243768822
-
-
J. J. Novoa, M. Planas, and M.-H. Whangbo, Chem. Phys. Lett., 225, 240 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.225
, pp. 240
-
-
Novoa, J.J.1
Planas, M.2
Whangbo, M.-H.3
-
45
-
-
36449002026
-
-
C. L. Collins, K. Morihashi, Y. Yamaguchi, and H. F. Schaefer III, 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
-
46
-
-
0000535730
-
-
extended in this work
-
K. R. Liedl, R. T. Kroemer, and B. M. Rode, Chem. Phys. Lett., 246, 455 (1995), extended in this work.
-
(1995)
Chem. Phys. Lett.
, vol.246
, pp. 455
-
-
Liedl, K.R.1
Kroemer, R.T.2
Rode, B.M.3
-
51
-
-
0038285142
-
-
A. Komornicki, D. A. Dixon, and P. R. Taylor, J. Chem. Phys., 96, 2920 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2920
-
-
Komornicki, A.1
Dixon, D.A.2
Taylor, P.R.3
-
52
-
-
0001006036
-
-
D. Heidrich, N. J. R. van Eikema Hommes, and P. von Ragué Schleyer, J. Comput. Chem., 14, 1149 (1993).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1149
-
-
Heidrich, D.1
Van Eikema Hommes, N.J.R.2
Von Ragué Schleyer, P.3
-
54
-
-
0030580019
-
-
W. Klopper, M. Quack, and M. A. Suhm, Chem. Phys. Lett., 261, 35 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.261
, pp. 35
-
-
Klopper, W.1
Quack, M.2
Suhm, M.A.3
-
56
-
-
84977293041
-
-
E. L. Mackor, C. MacLean, and C. W. Hilbers, Recl. Trav. Chim., 87, 655 (1968).
-
(1968)
Recl. Trav. Chim.
, vol.87
, pp. 655
-
-
Mackor, E.L.1
MacLean, C.2
Hilbers, C.W.3
-
68
-
-
0001425244
-
-
H.-P. Cheng, R. N. Barnett, and U. Landman, Chem. Phys. Lett., 237, 161 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 161
-
-
Cheng, H.-P.1
Barnett, R.N.2
Landman, U.3
-
69
-
-
0001704514
-
-
M. Deraman, J. C. Dore, J. G. Powles, J. H. Holloway, and P. Chieux, Mol. Phys., 55, 1351 (1985).
-
(1985)
Mol. Phys.
, vol.55
, pp. 1351
-
-
Deraman, M.1
Dore, J.C.2
Powles, J.G.3
Holloway, J.H.4
Chieux, P.5
-
70
-
-
0000932507
-
-
K. Honda, K. Kitaura, and K. Nishimoto, Bull. Chem. Soc. Jpn, 65, 3122 (1992).
-
(1992)
Bull. Chem. Soc. Jpn
, vol.65
, pp. 3122
-
-
Honda, K.1
Kitaura, K.2
Nishimoto, K.3
-
71
-
-
0001248733
-
-
D. A. Pinnick, A. I. Katz, and R. C. Hanson, Phys. Rev. B, 39, 8677 (1989).
-
(1989)
Phys. Rev. B
, vol.39
, pp. 8677
-
-
Pinnick, D.A.1
Katz, A.I.2
Hanson, R.C.3
-
73
-
-
0005104330
-
-
N. C. Handy, C. W. Murray, and R. D. Amos, J. Phys. Chem., 97, 4392 (1993).
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4392
-
-
Handy, N.C.1
Murray, C.W.2
Amos, R.D.3
-
75
-
-
84880653336
-
-
Gaussian, Inc, Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. P. Stewart, and J. A. Pople, Gaussian 92/DFT, Gaussian, Inc, Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92/DFT
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzales, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.P.20
Pople, J.A.21
more..
-
76
-
-
0010922186
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. AlLaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, Gaussian 94, Revision C.3, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision C.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Allaham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzales, C.34
Pople, J.A.35
more..
-
77
-
-
0002553839
-
-
J. K. Labanowski and J. W. Andzelm, Eds., Springer, Berlin, DGauss is part of the UniChem system, which is a trademark of Cray Research, Inc.
-
J. Andzelm, in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, Eds., Springer, Berlin, 1991, p. 155. DGauss is part of the UniChem system, which is a trademark of Cray Research, Inc.
-
(1991)
Density Functional Methods in Chemistry
, pp. 155
-
-
Andzelm, J.1
-
78
-
-
0000277156
-
-
K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett., 207, 208 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.207
, pp. 208
-
-
Laasonen, K.1
Parrinello, M.2
Car, R.3
Lee, C.4
Vanderbilt, D.5
-
85
-
-
5244345884
-
-
T. Bountis, Ed., Plenum, New York
-
M. Springborg, In NATO ASI Series B: Proton Transfer in Hydrogen-Bonded Systems, vol. 291, T. Bountis, Ed., Plenum, New York, 1992, p. 325.
-
(1992)
NATO ASI Series B: Proton Transfer in Hydrogen-Bonded Systems
, vol.291
, pp. 325
-
-
Springborg, M.1
-
86
-
-
16444375810
-
-
B. G. Johnson, P. M. W. Gill, and J. A Pople, J. Chem. Phys., 98, 5612 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5612
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
88
-
-
0001188328
-
-
J. E. DelBene, W. B. Person, and K. Szczepaniak, J. Phys. Chem., 99, 10705 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 10705
-
-
DelBene, J.E.1
Person, W.B.2
Szczepaniak, K.3
-
89
-
-
0001316892
-
-
but see also ref. 160
-
F. Mele, T. Mineva, N. Russo, and M. Toscano, Theor. Chim. Acta, 91. 169 (1995), but see also ref. 160.
-
(1995)
Theor. Chim. Acta
, vol.91
, pp. 169
-
-
Mele, F.1
Mineva, T.2
Russo, N.3
Toscano, M.4
-
90
-
-
0000350669
-
-
Y. Jeanvoine, F. Bohr, and M. F. Ruiz-López, Can. J. Chem., 73, 710 (1995).
-
(1995)
Can. J. Chem.
, vol.73
, pp. 710
-
-
Jeanvoine, Y.1
Bohr, F.2
Ruiz-López, M.F.3
-
91
-
-
84986461296
-
-
P. Hobza, J. Sponer, and T. Reschel, J. Comput. Chem., 16, 1315 (1995).
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1315
-
-
Hobza, P.1
Sponer, J.2
Reschel, T.3
-
93
-
-
0001356079
-
-
C. Mijoule, Z. Latajka, and D. Borgis, Chem. Phys. Lett., 208, 364 (1993).
-
(1993)
Z. Latajka, and D. Borgis, Chem. Phys. Lett.
, vol.208
, pp. 364
-
-
Mijoule, C.1
-
97
-
-
0000464770
-
-
H. Chojnacki, J. Andzelm, D. T. Nguyen, and W. A. Sokalski, Comput. Chem., 19, 181 (1995).
-
(1995)
Comput. Chem.
, vol.19
, pp. 181
-
-
Chojnacki, H.1
Andzelm, J.2
Nguyen, D.T.3
Sokalski, W.A.4
-
98
-
-
0542436236
-
-
M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem., 99, 5749 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5749
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
99
-
-
0000040484
-
-
(a) Z Latajka, Y. Bouteiller, and S. Scheiner, Chem. Phys. Lett., 234, 159 (1995)
-
(1995)
Chem. Phys. Lett.
, vol.234
, pp. 159
-
-
Latajka, Z.1
Bouteiller, Y.2
Scheiner, S.3
-
100
-
-
0040887973
-
-
and preprint
-
(b) A. Karpfen, J. Phys. Chem., 100, 13474 (1996) and preprint
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 13474
-
-
Karpfen, A.1
-
101
-
-
0003115792
-
-
(c) G. Corongiu, D. Estrin, G. Murgia, L. Paglieri, L. Pisani, G. Suzzi Valu, J. D. Watts, and E. Clementi, Int. J. Quantum Chem., 59, 119 (1996)
-
(1996)
Int. J. Quantum Chem.
, vol.59
, pp. 119
-
-
Corongiu, G.1
Estrin, D.2
Murgia, G.3
Paglieri, L.4
Pisani, L.5
Suzzi Valu, G.6
Watts, J.D.7
Clementi, E.8
-
102
-
-
84981653311
-
-
(d) L. Ojamäe, I. Shavitt, and S. J. Singer, Int. J. Quantum Chem.: Quantum Chem. Symp., 29, 657 (1995).
-
(1995)
Int. J. Quantum Chem.: Quantum Chem. Symp.
, vol.29
, pp. 657
-
-
Ojamäe, L.1
Shavitt, I.2
Singer, S.J.3
-
103
-
-
0001042824
-
-
F. Sim, A. St.-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc., 114, 4391 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4391
-
-
Sim, F.1
St-Amant, A.2
Papai, I.3
Salahub, D.R.4
-
104
-
-
0000029348
-
-
K. Laasonen, F. Csajka, and M. Parrinello, Chem. Phys. Lett., 194, 172 (1992).
-
(1992)
Chem. Phys. Lett.
, vol.194
, pp. 172
-
-
Laasonen, K.1
Csajka, F.2
Parrinello, M.3
-
105
-
-
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
-
110
-
-
0348060522
-
-
J. Sauer, P. Ugliengo, E. Garrone, and V. R. Saunders, Chem. Rev., 94, 2095 (1994).
-
(1994)
Chem. Rev.
, vol.94
, pp. 2095
-
-
Sauer, J.1
Ugliengo, P.2
Garrone, E.3
Saunders, V.R.4
-
112
-
-
0001723472
-
-
M. Sprik, J. Mutter, and M. Parrinello, J. Chem. Phys., 105, 1142 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1142
-
-
Sprik, M.1
Mutter, J.2
Parrinello, M.3
-
114
-
-
0000216001
-
-
S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980).
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
118
-
-
0345491105
-
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
120
-
-
84990634378
-
-
F. Sim, D. R. Salahub, and S. Chin, Int. J. Quantum Chem., 43, 463 (1992).
-
(1992)
Int. J. Quantum Chem.
, vol.43
, pp. 463
-
-
Sim, F.1
Salahub, D.R.2
Chin, S.3
-
124
-
-
0002884010
-
-
J. Baker, J. Andzelm, M. Muir, and P. R. Taylor, Chem. Phys. Lett., 237, 53 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 53
-
-
Baker, J.1
Andzelm, J.2
Muir, M.3
Taylor, P.R.4
-
126
-
-
6944254199
-
-
C. Lee, D. Vanderbilt, K Laasonen, R. Car, and M. Parrinello, Phys. Rev. B, 47, 4863 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 4863
-
-
Lee, C.1
Vanderbilt, D.2
Laasonen, K.3
Car, R.4
Parrinello, M.5
-
129
-
-
0030197702
-
-
E. Ruiz, D. R. Salahub, and A. Vela, J. Phys. Chem., 100, 12265 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12265
-
-
Ruiz, E.1
Salahub, D.R.2
Vela, A.3
-
130
-
-
85033161628
-
-
Biosym Technologies, Inc. San Diego, CA
-
DMol, Biosym Technologies, Inc. San Diego, CA, 1991.
-
(1991)
DMol
-
-
-
131
-
-
5244308493
-
-
B. Delley, M. Wrinn, and H. P. Lüthi, J. Chem. Phys., 100, 5758 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5758
-
-
Delley, B.1
Wrinn, M.2
Lüthi, H.P.3
-
132
-
-
0001348052
-
-
D. Marx, J. Hutter, and M. Parrinello, Chem. Phys. Lett., 241, 457 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.241
, pp. 457
-
-
Marx, D.1
Hutter, J.2
Parrinello, M.3
-
133
-
-
0001246313
-
-
F. B. v. Duijneveldt, J. G. C. M. v. Duijneveldt-van de Rijdt, and J. H. v. Lenthe, Chem. Rev., 94, 1873 (1994).
-
(1994)
Chem. Rev.
, vol.94
, pp. 1873
-
-
Duijneveldt, F.B.V.1
Duijneveldt-Van De Rijdt, J.G.C.M.V.2
Lenthe, J.H.V.3
-
134
-
-
84877748749
-
-
J. M. L. Martin, E.-Y. Jamal, and J.-P. François, Mol. Phys., 86, 1437 (1995).
-
(1995)
Mol. Phys.
, vol.86
, pp. 1437
-
-
Martin, J.M.L.1
Jamal, E.-Y.2
François, J.-P.3
-
136
-
-
0001298538
-
-
I. A. Topol, S. K. Burt, and A. A. Rashin, Chem. Phys. Lett., 247, 112 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.247
, pp. 112
-
-
Topol, I.A.1
Burt, S.K.2
Rashin, A.A.3
-
137
-
-
0000712790
-
-
P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett., 197, 499 (1992).
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 499
-
-
Gill, P.M.W.1
Johnson, B.G.2
Pople, J.A.3
Frisch, M.J.4
-
138
-
-
2942749353
-
-
N. S. Ostlund, M. D. Newton, J. W. McIver, Jr., and J. A. Pople, J. Magn. Reson., 1, 298 (1969).
-
(1969)
J. Magn. Reson.
, vol.1
, pp. 298
-
-
Ostlund, N.S.1
Newton, M.D.2
McIver Jr., J.W.3
Pople, J.A.4
-
139
-
-
0001644512
-
-
A. M. Lee, S. M. Colwell, and N. C. Handy, Chem. Phys. Lett., 229, 225 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 225
-
-
Lee, A.M.1
Colwell, S.M.2
Handy, N.C.3
-
140
-
-
43949161745
-
-
V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett., 221, 91 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.221
, pp. 91
-
-
Malkin, V.G.1
Malkina, O.L.2
Salahub, D.R.3
-
144
-
-
0000814728
-
-
V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc., 116, 5898 (1994).
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5898
-
-
Malkin, V.G.1
Malkina, O.L.2
Casida, M.E.3
Salahub, D.R.4
-
147
-
-
0000572756
-
-
P. Diehl, E. Fluck, H. Günther, R. Kosfeld, J. Seelig, Eds., Springer, Berlin
-
W. Kutzelnigg, U. Fleischer, and M. Schindler, In NMR Basic Principles and Progress, vol. 23, P. Diehl, E. Fluck, H. Günther, R. Kosfeld, J. Seelig, Eds., Springer, Berlin, 1990, p. 165.
-
(1990)
NMR Basic Principles and Progress
, vol.23
, pp. 165
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
148
-
-
0004040140
-
-
Univ. of Alberta, Edmonton, Alberta, Canada
-
S. Huzinaga, Approximate Wave Functions, Univ. of Alberta, Edmonton, Alberta, Canada, 1971.
-
(1971)
Approximate Wave Functions
-
-
Huzinaga, S.1
-
150
-
-
5244227048
-
-
(b) N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem., 92, 508 (1992).
-
(1992)
Can. J. Chem.
, vol.92
, pp. 508
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
153
-
-
33947315480
-
-
H. J. Dauben, J. D. Wilson, and J. L. Laity, J. Am. Chem. Soc., 90, 811 (1968), 91, 1991 (1969); H. J. Dauben, J. D. Wilson, and J. L. Laity. In Nonbenzenoid Aromaticity, vol. II, J. P. Snyder, Ed., 1971, pp. 167.
-
(1968)
J. Am. Chem. Soc.
, vol.90
, pp. 811
-
-
Dauben, H.J.1
Wilson, J.D.2
Laity, J.L.3
-
154
-
-
33947299620
-
-
H. J. Dauben, J. D. Wilson, and J. L. Laity, J. Am. Chem. Soc., 90, 811 (1968), 91, 1991 (1969); H. J. Dauben, J. D. Wilson, and J. L. Laity. In Nonbenzenoid Aromaticity, vol. II, J. P. Snyder, Ed., 1971, pp. 167.
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 1991
-
-
-
155
-
-
33947315480
-
-
J. P. Snyder, Ed.
-
H. J. Dauben, J. D. Wilson, and J. L. Laity, J. Am. Chem. Soc., 90, 811 (1968), 91, 1991 (1969); H. J. Dauben, J. D. Wilson, and J. L. Laity. In Nonbenzenoid Aromaticity, vol. II, J. P. Snyder, Ed., 1971, pp. 167.
-
(1971)
Nonbenzenoid Aromaticity
, vol.2
, pp. 167
-
-
Dauben, H.J.1
Wilson, J.D.2
Laity, J.L.3
-
156
-
-
5244318075
-
-
P. v. R. Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N. J. R. v. E. Hommes, J. Am. Chem. Soc., 1996.
-
(1996)
J. Am. Chem. Soc.
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes, N.J.R.V.E.5
-
157
-
-
11744305193
-
-
Leading GIAO-SCF references are (a) K. Wolinski, J F. Hinton, and P. Pulay J. Am. Chem. Soc., 112, 8251 (1990); (b) R. Ditchfield, Mol. Phys., 27, 789 (1974) (c) H. Hameka, Mol. Phys., 1, 203 (1958).
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
158
-
-
40749094858
-
-
Leading GIAO-SCF references are (a) K. Wolinski, J F. Hinton, and P. Pulay J. Am. Chem. Soc., 112, 8251 (1990); (b) R. Ditchfield, Mol. Phys., 27, 789 (1974) (c) H. Hameka, Mol. Phys., 1, 203 (1958).
-
(1974)
Mol. Phys.
, vol.27
, pp. 789
-
-
Ditchfield, R.1
-
159
-
-
33751023272
-
-
Leading GIAO-SCF references are (a) K. Wolinski, J F. Hinton, and P. Pulay J. Am. Chem. Soc., 112, 8251 (1990); (b) R. Ditchfield, Mol. Phys., 27, 789 (1974) (c) H. Hameka, Mol. Phys., 1, 203 (1958).
-
(1958)
Mol. Phys.
, vol.1
, pp. 203
-
-
Hameka, H.1
-
160
-
-
85033168737
-
-
J. P. Maier and M. Quack, Eds., Verlag der Fachvereine, Zürich
-
J. Sauer, In Proceedings of the 10th International Symposium on Atomic, Molecular, Cluster, Ion, and Surface Physics, J. P. Maier and M. Quack, Eds., Verlag der Fachvereine, Zürich, 1996.
-
(1996)
Proceedings of the 10th International Symposium on Atomic, Molecular, Cluster, Ion, and Surface Physics
-
-
Sauer, J.1
-
163
-
-
36449002758
-
-
J. Guan, P. Duffy, J. T. Carter, D. P. Chong, K. C. Casida, M. E. Casida, and M. Wrinn, J. Chem. Phys., 98, 4753 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 4753
-
-
Guan, J.1
Duffy, P.2
Carter, J.T.3
Chong, D.P.4
Casida, K.C.5
Casida, M.E.6
Wrinn, M.7
-
165
-
-
0001987985
-
-
S. A. C. McDowell, R. D. Amos, and N. C Handy, Chem. Phys. Lett., 235, 1 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.235
, pp. 1
-
-
McDowell, S.A.C.1
Amos, R.D.2
Handy, N.C.3
-
166
-
-
0003531350
-
-
Blackwell Scientific Publications, Oxford, U.K.
-
I. Mills, T. Cvitaš, K. Homann, N. Kallay, and K. Kuchitsu, Quantities, Units and Symbols in Physical Chemistry, Blackwell Scientific Publications, Oxford, U.K., 1993.
-
(1993)
Quantities, Units and Symbols in Physical Chemistry
-
-
Mills, I.1
Cvitaš, T.2
Homann, K.3
Kallay, N.4
Kuchitsu, K.5
-
171
-
-
0000180196
-
-
J. T. Farrell, Jr., M. A. Suhm, and D. J. Nesbitt, J. Chem. Phys., 104, 9313 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 9313
-
-
Farrell Jr., J.T.1
Suhm, M.A.2
Nesbitt, D.J.3
-
173
-
-
0001621961
-
-
D. T. Anderson, S. Davis, and D. J. Nesbitt, J. Chem. Phys., 104, 6225 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 6225
-
-
Anderson, D.T.1
Davis, S.2
Nesbitt, D.J.3
-
175
-
-
0007622697
-
-
F. Huisken, M. Kaloudis, A. Kulcke, and D. Voelkel, Infrared Phys. Technol., 36, 171 (1995).
-
(1995)
Infrared Phys. Technol.
, vol.36
, pp. 171
-
-
Huisken, F.1
Kaloudis, M.2
Kulcke, A.3
Voelkel, D.4
-
176
-
-
0000141336
-
-
H. Sun, R. O. Watts, and U. Buck, J. Chem. Phys., 96, 1810 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1810
-
-
Sun, H.1
Watts, R.O.2
Buck, U.3
-
177
-
-
0000665770
-
-
F. Huisken, E. G. Tarakanova, A. A. Vigasin, and G. V. Yukhnevich, Chem. Phys. Lett., 245, 319 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.245
, pp. 319
-
-
Huisken, F.1
Tarakanova, E.G.2
Vigasin, A.A.3
Yukhnevich, G.V.4
-
179
-
-
0000525914
-
-
M. W. Johnson, E. Sandor, and E. Arzi, Acta Cryst. B, 31, 1998 (1975).
-
(1975)
Acta Cryst. B
, vol.31
, pp. 1998
-
-
Johnson, M.W.1
Sandor, E.2
Arzi, E.3
-
182
-
-
0000784657
-
-
F. Huisken, M. Kaloudis, A. Kulcke, C. Laush, and J. M. Lisy, J. Chem. Phys., 103, 5366 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 5366
-
-
Huisken, F.1
Kaloudis, M.2
Kulcke, A.3
Laush, C.4
Lisy, J.M.5
-
184
-
-
0000970093
-
-
T. Bürgi, T. Droz, and S. Leutwyler, Chem. Phys. Lett., 246, 291 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.246
, pp. 291
-
-
Bürgi, T.1
Droz, T.2
Leutwyler, S.3
-
185
-
-
5244358603
-
-
T. Mark, R. Schrittwieser, D. Smith, Eds., Maria Alm
-
M. Quack and M. Suhm, In Proceedings of the Symposium on Atomic, Cluster and Surface Physics '94, T. Mark, R. Schrittwieser, D. Smith, Eds., Maria Alm, 1994, p. 53.
-
(1994)
Proceedings of the Symposium on Atomic, Cluster and Surface Physics '94
, pp. 53
-
-
Quack, M.1
Suhm, M.2
-
186
-
-
0010347070
-
-
R. W. Jansen, R. Bertoncini, D. A. Pinnick, A. I. Katz, R. C. Hanson, O. F. Sankey, and M. O'Keeffe, Phys. Rev. B, 35, 9830 (1987).
-
(1987)
Phys. Rev. B
, vol.35
, pp. 9830
-
-
Jansen, R.W.1
Bertoncini, R.2
Pinnick, D.A.3
Katz, A.I.4
Hanson, R.C.5
Sankey, O.F.6
O'Keeffe, M.7
-
188
-
-
0000371413
-
-
W. G. Schneider, H. J. Bernstein, and J. A. Pople, J. Chem. Phys., 28, 601 (1958).
-
(1958)
J. Chem. Phys.
, vol.28
, pp. 601
-
-
Schneider, W.G.1
Bernstein, H.J.2
Pople, J.A.3
-
189
-
-
85033159405
-
-
to appear
-
C. Maerker, P. v. R. Schleyer, O. L. Malkina, V. G. Malkin, and D. R. Salahub, J. Am. Chem. Soc., to appear.
-
J. Am. Chem. Soc.
-
-
Maerker, C.1
Schleyer, P.V.R.2
Malkina, O.L.3
Malkin, V.G.4
Salahub, D.R.5
-
191
-
-
0029920166
-
-
S. N. Smirnov, N. S. Golubev, G. S. Denisov, H. Benedict, P. Schah-Mohammedi, and H.-H. Limbach, J. Am. Chem. Soc., 118, 4094 (1996).
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 4094
-
-
Smirnov, S.N.1
Golubev, N.S.2
Denisov, G.S.3
Benedict, H.4
Schah-Mohammedi, P.5
Limbach, H.-H.6
-
193
-
-
0030197712
-
-
H. Jiao, P. v. R. Schleyer, and M. N. Glukhovtsev, J. Phys. Chem., 100, 12299 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12299
-
-
Jiao, H.1
Schleyer, P.V.R.2
Glukhovtsev, M.N.3
-
194
-
-
0001621298
-
-
(a) P. v. R. Schleyer, P. Freeman, H. Jiao, and B. Goldfuss, Angew. Chem., 107, 332 (1995)
-
(1995)
Angew. Chem.
, vol.107
, pp. 332
-
-
Schleyer, P.V.R.1
Freeman, P.2
Jiao, H.3
Goldfuss, B.4
-
195
-
-
0001001560
-
-
F. Bernardi and J.-L. Rivail, Eds., AIP, Woodbury, NY
-
(b) H. Jiao and P. v. R. Schleyer, In AIP Conference Proceedings 330, ECCC 1, Computational Chemistry, F. Bernardi and J.-L. Rivail, Eds., AIP, Woodbury, NY, 1995, p. 107.
-
(1995)
AIP Conference Proceedings 330, ECCC 1, Computational Chemistry
, pp. 107
-
-
Jiao, H.1
Schleyer, P.V.R.2
-
199
-
-
85033177084
-
-
note
-
The perturbation origin in the DFPT treatment was put on hydrogen if not otherwise noted. Fluorine as a perturbation site gives 5-7 Hz reduced Fermi-contact term data.
-
-
-
-
201
-
-
77954214663
-
-
J. M. Seminario and P. Politzer, Eds., Elsevier, Amsterdam
-
(a) V. G. Malkin, O. L. Malkina, L. A. Eriksson, and D. R. Salahub, In Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computatzonal Chemistry, vol. 2, J. M. Seminario and P. Politzer, Eds., Elsevier, Amsterdam, 1995, p. 273;
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computatzonal Chemistry
, vol.2
, pp. 273
-
-
Malkin, V.G.1
Malkina, O.L.2
Eriksson, L.A.3
Salahub, D.R.4
-
202
-
-
0001010310
-
-
(b) O. L. Malkina, D. R. Salahub, and V. G. Malkin, J. Chem. Phys., 105, 8793 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8793
-
-
Malkina, O.L.1
Salahub, D.R.2
Malkin, V.G.3
-
205
-
-
0345023528
-
-
F. Aguilar-Parrilla, G. Scherer, H.-H. Limbach, M. d. l. C. Foces-Foces, F. H. Cano, J. A. S. Smith, C. Toiron, and J. Elguero, J. Am. Chem. Soc., 114, 9657 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 9657
-
-
Aguilar-Parrilla, F.1
Scherer, G.2
Limbach, H.-H.3
Foces-Foces, M.D.L.C.4
Cano, F.H.5
Smith, J.A.S.6
Toiron, C.7
Elguero, J.8
-
209
-
-
84867386885
-
-
E. I. Proynov, E. Ruiz, A. Vela, and D. R. Salahub, Int. J. Quantum Chem.: Quantum Chem. Symp., 29, 61 (1995).
-
(1995)
Int. J. Quantum Chem.: Quantum Chem. Symp.
, vol.29
, pp. 61
-
-
Proynov, E.I.1
Ruiz, E.2
Vela, A.3
Salahub, D.R.4
-
211
-
-
0000012267
-
-
W. D. Chandler, K. E. Johnson, and J. L. E. Campbell, Inorg. Chem., 34, 4943 (1995).
-
(1995)
Inorg. Chem.
, vol.34
, pp. 4943
-
-
Chandler, W.D.1
Johnson, K.E.2
Campbell, J.L.E.3
-
213
-
-
0000488779
-
-
S. M. Bass, R. L. DeLeon, and J. S. Muenter, J. Chem. Phys., 86, 4305 (1987).
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 4305
-
-
Bass, S.M.1
DeLeon, R.L.2
Muenter, J.S.3
-
214
-
-
0037793774
-
-
A. A. Rashin, L. Young, I. A. Topol, and S. K. Burt, Chem. Phys. Lett., 230, 182 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.230
, pp. 182
-
-
Rashin, A.A.1
Young, L.2
Topol, I.A.3
Burt, S.K.4
-
215
-
-
0024662499
-
-
K. v. Puttkamer, M. Quack, and M. A. Suhm, Infrared Phys., 29, 535 (1989).
-
(1989)
Infrared Phys.
, vol.29
, pp. 535
-
-
Puttkamer, K.V.1
Quack, M.2
Suhm, M.A.3
-
217
-
-
36549094737
-
-
A. E. Reed, F. Weinhold, L. A. Curtiss, and D. J. Pochatko, J. Chem. Phys., 84, 5687 (1986).
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 5687
-
-
Reed, A.E.1
Weinhold, F.2
Curtiss, L.A.3
Pochatko, D.J.4
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