-
2
-
-
84945617402
-
-
10.1080/00268976300100501
-
H. C. Longuet-Higgins, Mol. Phys. 6, 445 (1963). 10.1080/ 00268976300100501
-
(1963)
Mol. Phys.
, vol.6
, pp. 445
-
-
Longuet-Higgins, H.C.1
-
6
-
-
0002709394
-
-
10.1016/0022-2852(91)90165-7
-
E. Zwart, J. J. ter Meulen, W. Leo Meerts, and L. Coudert, J. Mol. Spectrosc. 147, 27 (1991). 10.1016/0022-2852(91)90165-7
-
(1991)
J. Mol. Spectrosc.
, vol.147
, pp. 27
-
-
Zwart, E.1
Ter Meulen, J.J.2
Leo Meerts, W.3
Coudert, L.4
-
9
-
-
0033686584
-
-
10.1063/1.481708
-
L. B. Braly, J. D. Cruzan, K. Liu, R. S. Fellers, and R. J. Saykally, J. Chem. Phys. 112, 10293 (2000). 10.1063/1.481708
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 10293
-
-
Braly, L.B.1
Cruzan, J.D.2
Liu, K.3
Fellers, R.S.4
Saykally, R.J.5
-
10
-
-
0033718846
-
-
10.1063/1.481669
-
L. B. Braly, K. Liu, M. G. Brown, F. N. Keutsch, R. S. Fellers, and R. J. Saykally, J. Chem. Phys. 112, 10314 (2000). 10.1063/1.481669
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 10314
-
-
Braly, L.B.1
Liu, K.2
Brown, M.G.3
Keutsch, F.N.4
Fellers, R.S.5
Saykally, R.J.6
-
11
-
-
0027127088
-
-
10.1126/science.1411509
-
N. Pugliano and R. J. Saykally, Science 257, 1937 (1992). 10.1126/science.1411509
-
(1992)
Science
, vol.257
, pp. 1937
-
-
Pugliano, N.1
Saykally, R.J.2
-
12
-
-
0342781062
-
-
10.1021/ja00087a042
-
K. Liu, J. G. Loeser, M. J. Elrod, B. C. Host, J. A. Rzepiela, N. Pugliano, and R. J. Saykally, J. Am. Chem. Soc. 116, 3507 (1994). 10.1021/ja00087a042
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 3507
-
-
Liu, K.1
Loeser, J.G.2
Elrod, M.J.3
Host, B.C.4
Rzepiela, J.A.5
Pugliano, N.6
Saykally, R.J.7
-
13
-
-
0037113209
-
Bifurcation tunneling dynamics in the water trimer
-
DOI 10.1063/1.1509750
-
F. N. Keutsch, R. J. Saykally, and D. J. Wales, J. Chem. Phys. 117, 8823 (2002). 10.1063/1.1509750 (Pubitemid 35457586)
-
(2002)
Journal of Chemical Physics
, vol.117
, Issue.19
, pp. 8823-8835
-
-
Keutsch, F.N.1
Saykally, R.J.2
Wales, D.J.3
-
15
-
-
0031270248
-
-
10.1021/jp970783j
-
M. R. Viant, J. D. Cruzan, D. D. Lucas, M. G. Brown, K. Liu, and R. J. Saykally, J. Phys. Chem. A 101, 9032 (1997). 10.1021/jp970783j
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 9032
-
-
Viant, M.R.1
Cruzan, J.D.2
Lucas, D.D.3
Brown, M.G.4
Liu, K.5
Saykally, R.J.6
-
16
-
-
0030579383
-
-
10.1080/002689796173246
-
K. Liu, M. G. Brown, M. R. Viant, J. D. Cruzan, and R. J. Saykally, Mol. Phys. 89, 1373 (1996). 10.1080/002689796173246
-
(1996)
Mol. Phys.
, vol.89
, pp. 1373
-
-
Liu, K.1
Brown, M.G.2
Viant, M.R.3
Cruzan, J.D.4
Saykally, R.J.5
-
17
-
-
0030575669
-
-
10.1063/1.472661
-
E. H. T. Olthof, A. van der Avoird, P. E. S. Wormer, K. Liu, and R. J. Saykally, J. Chem. Phys. 105, 8051 (1996). 10.1063/1.472661
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8051
-
-
Olthof, E.H.T.1
Van Der Avoird, A.2
Wormer, P.E.S.3
Liu, K.4
Saykally, R.J.5
-
18
-
-
0028764491
-
-
10.1016/0009-2614(94)01056-0
-
S. Suzuki and G. A. Blake, Chem. Phys. Lett. 229, 499 (1994). 10.1016/0009-2614(94)01056-0
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 499
-
-
Suzuki, S.1
Blake, G.A.2
-
21
-
-
0003224290
-
Six-dimensional quantum calculation of the intermolecular bound states for water dimer
-
DOI 10.1063/1.478092, PII S0021960699007011
-
H. Chen, S. Liu, and J. C. Light, J. Chem. Phys. 110, 168 (1999). 10.1063/1.478092 (Pubitemid 129708038)
-
(1999)
Journal of Chemical Physics
, vol.110
, Issue.1
, pp. 168-176
-
-
Chen, H.1
Liu, S.2
Light, J.C.3
-
22
-
-
38349185355
-
-
10.1063/1.2822115
-
X. Huang, B. J. Braams, J. M. Bowman, R. E. A. Kelly, J. Tennyson, G. C. Groenenboom, and A. van der Avoird, J. Chem. Phys. 128, 034312 (2008). 10.1063/1.2822115
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 034312
-
-
Huang, X.1
Braams, B.J.2
Bowman, J.M.3
Kelly, R.E.A.4
Tennyson, J.5
Groenenboom, G.C.6
Van Der Avoird, A.7
-
23
-
-
0037113153
-
Determination of a flexible (12D) water dimer potential via direct inversion of spectroscopic data
-
DOI 10.1063/1.1514977
-
C. Leforestier, F. Gatti, R. S. Fellers, and R. J. Saykally, J. Chem. Phys. 117, 8710 (2002). 10.1063/1.1514977 (Pubitemid 35457578)
-
(2002)
Journal of Chemical Physics
, vol.117
, Issue.19
, pp. 8710-8722
-
-
Leforestier, C.1
Gatti, F.2
Fellers, R.S.3
Saykally, R.J.4
-
24
-
-
0141468776
-
Theoretical study of rearrangements in water dimer and trimer
-
DOI 10.1080/00268970210142648
-
T. Taketsugu and D. J. Wales, Mol. Phys. 100, 2793 (2002). 10.1080/00268970210142648 (Pubitemid 35446172)
-
(2002)
Molecular Physics
, vol.100
, Issue.17
, pp. 2793-2806
-
-
Taketsugu, T.1
Wales, D.J.2
-
28
-
-
23844513779
-
An ab initio study of tunneling splittings in the water trimer
-
DOI 10.1063/1.1954768, 044302
-
M. Takahashi, Y. Watanabe, T. Taketsugu, and D. J. Wales, J. Chem. Phys. 123, 044302 (2005). 10.1063/1.1954768 (Pubitemid 41164725)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.4
, pp. 135-141
-
-
Takahashi, M.1
Watanabe, Y.2
Taketsugu, T.3
Wales, D.J.4
-
29
-
-
0001037022
-
Predictions of rate constants and estimates for tunneling splittings of concerted proton transfer in small cyclic water clusters
-
DOI 10.1063/1.476866, PII S0021960698004310
-
T. Loerting, K. R. Liedl, and B. M. Rode, J. Chem. Phys. 109, 2672 (1998). 10.1063/1.476866 (Pubitemid 128678159)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.7
, pp. 2672-2679
-
-
Loerting, T.1
Liedl, K.R.2
Rode, B.M.3
-
31
-
-
0001368112
-
-
10.1016/0009-2614(95)00923-R
-
D. Sabo, Z. Bai, T. Brgi, and S. Leutwyler, Chem. Phys. Lett. 244, 283 (1995). 10.1016/0009-2614(95)00923-R
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 283
-
-
Sabo, D.1
Bai, Z.2
Brgi, T.3
Leutwyler, S.4
-
32
-
-
0000835302
-
-
10.1016/0009-2614(95)00342-2
-
W. Klopper and M. Schtz, Chem. Phys. Lett. 237, 536 (1995). 10.1016/0009-2614(95)00342-2
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 536
-
-
Klopper, W.1
Schtz, M.2
-
33
-
-
0030592421
-
Three-dimensional model treatment of the torsional levels of isotopic water trimers
-
DOI 10.1016/0009-2614(96)00984-0, PII S0009261496009840
-
D. Sabo, Z. Bai, S. Graf, and S. Leutwyler, Chem. Phys. Lett. 261, 318 (1996). 10.1016/0009-2614(96)00984-0 (Pubitemid 126163426)
-
(1996)
Chemical Physics Letters
, vol.261
, Issue.3
, pp. 318-328
-
-
Sabo, D.1
Bacic, Z.2
Graf, S.3
Leutwyler, S.4
-
34
-
-
2442618414
-
-
10.1063/1.478473
-
D. Sabo, Z. Bai, S. Graf, and S. Leutwyler, J. Chem. Phys. 110, 5745 (1999). 10.1063/1.478473
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5745
-
-
Sabo, D.1
Bai, Z.2
Graf, S.3
Leutwyler, S.4
-
35
-
-
0000395526
-
-
10.1063/1.479792
-
D. Sabo, Z. Bai, S. Graf, and S. Leutwyler, J. Chem. Phys. 111, 5331 (1999). 10.1063/1.479792
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 5331
-
-
Sabo, D.1
Bai, Z.2
Graf, S.3
Leutwyler, S.4
-
36
-
-
0000395527
-
-
10.1063/1.480427
-
D. Sabo, Z. Bai, S. Graf and S. Leutwyler, J. Chem. Phys. 111, 10727 (1999). 10.1063/1.480427
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 10727
-
-
Sabo, D.1
Bai, Z.2
Graf, S.3
Leutwyler, S.4
-
40
-
-
33847673546
-
Predictions of the properties of water from first principles
-
DOI 10.1126/science.1136371
-
R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science 315, 1249 (2007). 10.1126/science.1136371 (Pubitemid 46364257)
-
(2007)
Science
, vol.315
, Issue.5816
, pp. 1249-1252
-
-
Bukowski, R.1
Szalewicz, K.2
Groenenboom, G.C.3
Van Der Avoird, A.4
-
41
-
-
39749138302
-
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
-
DOI 10.1063/1.2837299
-
G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299 (Pubitemid 351304958)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.7
, pp. 074506
-
-
Fanourgakis, G.S.1
Xantheas, S.S.2
-
43
-
-
77951127031
-
-
10.1016/j.cplett.2010.03.025
-
Y. Wang and J. M. Bowman, Chem. Phys. Lett. 491, 1 (2010). 10.1016/j.cplett.2010.03.025
-
(2010)
Chem. Phys. Lett.
, vol.491
, pp. 1
-
-
Wang, Y.1
Bowman, J.M.2
-
44
-
-
0023180298
-
-
10.1126/science.3603005
-
A. Kuki and P. G. Wolynes, Science 236, 1647 (1987). 10.1126/science. 3603005
-
(1987)
Science
, vol.236
, pp. 1647
-
-
Kuki, A.1
Wolynes, P.G.2
-
48
-
-
0000928111
-
-
10.1021/j100471a015
-
W. H. Miller, J. Phys. Chem. 83, 960 (1979). 10.1021/j100471a015
-
(1979)
J. Phys. Chem.
, vol.83
, pp. 960
-
-
Miller, W.H.1
-
51
-
-
36749114243
-
-
10.1063/1.430676
-
W. H. Miller, J. Chem. Phys. 62, 1899 (1975). 10.1063/1.430676
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 1899
-
-
Miller, W.H.1
-
52
-
-
79953208641
-
-
10.1063/1.3563045
-
S. C. Althorpe, J. Chem. Phys. 134, 114104 (2011). 10.1063/1.3563045
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 114104
-
-
Althorpe, S.C.1
-
53
-
-
19644367467
-
-
10.1103/PhysRevD.16.1762
-
C. G. Callan and S. Coleman, Phys. Rev. D 16, 1762 (1977). 10.1103/PhysRevD.16.1762
-
(1977)
Phys. Rev. D
, vol.16
, pp. 1762
-
-
Callan, C.G.1
Coleman, S.2
-
55
-
-
35948936327
-
Correlated double-proton transfer. I. Theory
-
DOI 10.1063/1.2785186
-
Z. Smedarchina, W. Siebrand, and A. Fernndez-Ramos, J. Chem. Phys. 127, 174513 (2007). 10.1063/1.2785186 (Pubitemid 350075536)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.17
, pp. 174513
-
-
Smedarchina, Z.1
Siebrand, W.2
Fernandez-Ramos, A.3
-
57
-
-
65749104669
-
-
10.1021/jp811070w
-
S. Andersson, G. Nyman, A. Arnaldsson, U. Manthe, and H. Jnsson, J. Phys. Chem. A 113, 4468 (2009). 10.1021/jp811070w
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 4468
-
-
Andersson, S.1
Nyman, G.2
Arnaldsson, A.3
Manthe, U.4
Jnsson, H.5
-
60
-
-
79953197223
-
-
10.1063/1.3565425
-
M. Kryvohuz, J. Chem. Phys. 134, 114103 (2011). 10.1063/1.3565425
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 114103
-
-
Kryvohuz, M.1
-
61
-
-
0004152194
-
-
(Cambridge University Press, Cambridge), Cha 7
-
S. Coleman, Aspects of Symmetry (Cambridge University Press, Cambridge, 1985), Chap. 7.
-
(1985)
Aspects of Symmetry
-
-
Coleman, S.1
-
62
-
-
84927371200
-
-
10.1070/PU1982v025n04ABEH004533
-
A. I. Vainshtein, V. I. Zakharov, V. A. Novikov, and M. A. Shifman, Sov. Phys. Usp. 25, 195 (1982). 10.1070/PU1982v025n04ABEH004533
-
(1982)
Sov. Phys. Usp.
, vol.25
, pp. 195
-
-
Vainshtein, A.I.1
Zakharov, V.I.2
Novikov, V.A.3
Shifman, M.A.4
-
63
-
-
0003771874
-
-
(Wiley, New York), Vol.
-
V. A. Benderskii, D. E. Makarov, and C. A. Wight, Chemical Dynamics at Low Temperatures, Advances in Chemical Physics (Wiley, New York, 1994), Vol. 88.
-
(1994)
Chemical Dynamics at Low Temperatures, Advances in Chemical Physics
, vol.88
-
-
Benderskii, V.A.1
Makarov, D.E.2
Wight, C.A.3
-
64
-
-
0035886126
-
Practical implementation of the instanton theory for the ground-state tunneling splitting
-
DOI 10.1063/1.1406532
-
G. V. Milnikov and H. Nakamura, J. Chem. Phys. 115, 6881 (2001). 10.1063/1.1406532 (Pubitemid 33028815)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.15
, pp. 6881-6897
-
-
Mil'nikov, G.V.1
Nakamura, H.2
-
65
-
-
17444426286
-
Instanton theory for the tunneling splitting of low vibrationally excited states
-
DOI 10.1063/1.1869989, 124311
-
G. V. Milnikov and H. Nakamura, J. Chem. Phys. 122, 124311 (2005). 10.1063/1.1869989 (Pubitemid 40537463)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.12
, pp. 1-11
-
-
Mil'nikov, G.V.1
Nakamura, H.2
-
67
-
-
23744437908
-
A refined ring polymer molecular dynamics theory of chemical reaction rates
-
DOI 10.1063/1.1954769, 034102
-
I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005). 10.1063/1.1954769 (Pubitemid 41117885)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.3
, pp. 1-10
-
-
Craig, I.R.1
Manolopoulos, D.E.2
-
68
-
-
22944467841
-
Chemical reaction rates from ring polymer molecular dynamics
-
DOI 10.1063/1.1850093, 084106
-
I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005). 10.1063/1.1850093 (Pubitemid 41047448)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.8
, pp. 1-12
-
-
Craig, I.R.1
Manolopoulos, D.E.2
-
69
-
-
56849097597
-
-
10.1063/1.3013357
-
T. F. Miller III, J. Chem. Phys. 129, 194502 (2008). 10.1063/1.3013357
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 194502
-
-
Miller III, T.F.1
-
70
-
-
65249084498
-
-
10.1063/1.3112403
-
A. Shank, Y. Wang, A. Kaledin, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 130, 144314 (2009). 10.1063/1.3112403
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 144314
-
-
Shank, A.1
Wang, Y.2
Kaledin, A.3
Braams, B.J.4
Bowman, J.M.5
-
71
-
-
68849117520
-
-
10.1063/1.3196178
-
Y. Wang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 131, 054511 (2009). 10.1063/1.3196178
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 054511
-
-
Wang, Y.1
Shepler, B.C.2
Braams, B.J.3
Bowman, J.M.4
-
72
-
-
80053484169
-
-
We will refer to the minima on the potential energy surface between which tunneling takes place as wells, to avoid confusing them with the minima on the ring-polymer and linear-polymer surfaces (i.e., the periodic instanton trajectories and kinks)
-
We will refer to the minima on the potential energy surface between which tunneling takes place as wells, to avoid confusing them with the minima on the ring-polymer and linear-polymer surfaces (i.e., the periodic instanton trajectories and kinks).
-
-
-
-
73
-
-
80053491460
-
-
This treatment can be generalised to the case that there are two or more non-symmetry-related kinks connecting to . However, unless the weights associated with these kinks are very close, one kink will dominate the other(s) which can thus be ignored. We therefore expect such cases to be rare
-
This treatment can be generalised to the case that there are two or more non-symmetry-related kinks connecting to. However, unless the weights associated with these kinks are very close, one kink will dominate the other(s) which can thus be ignored. We therefore expect such cases to be rare.
-
-
-
-
74
-
-
0000756317
-
-
10.1063/1.433968
-
T. R. Dyke, J. Chem. Phys. 66, 492 (1977). 10.1063/1.433968
-
(1977)
J. Chem. Phys.
, vol.66
, pp. 492
-
-
Dyke, T.R.1
-
75
-
-
84966262179
-
-
10.1090/S0025-5718-1980-0572855-7
-
J. Nocedal, Math. Comput. 35, 773 (1980). 10.1090/S0025-5718-1980- 0572855-7
-
(1980)
Math. Comput.
, vol.35
, pp. 773
-
-
Nocedal, J.1
-
77
-
-
80053554272
-
-
optim, a program for optimising geometries and calculating pathways, see
-
D. J. Wales, optim, a program for optimising geometries and calculating pathways, see http://www-wales.ch.cam.ac.uk/software.html.
-
-
-
Wales, D.J.1
-
78
-
-
80053532338
-
-
See supplementary material at E-JCPSA6-135-026136 for animations of kinks and tables of the calculated energy levels
-
See supplementary material at http://dx.doi.org/10.1063/1.3640429 E-JCPSA6-135-026136 for animations of kinks and tables of the calculated energy levels.
-
-
-
-
79
-
-
0002725269
-
-
in, edited by J. Jellinek, (Springer-Verlag, Heidelberg, Berlin)
-
D. J. Wales, in Theory of Atomic and Molecular Clusters, edited by, J. Jellinek, (Springer-Verlag, Heidelberg, Berlin, 1999), p. 86.
-
(1999)
Theory of Atomic and Molecular Clusters
, pp. 86
-
-
Wales, D.J.1
-
80
-
-
0000381689
-
-
in, edited by J. M. Bowman, and Z. Bai, (JAI Press, Stamford)
-
D. J. Wales, in Advances in Molecular Vibrations and Collision Dynamics, edited by, J. M. Bowman, and, Z. Bai, (JAI Press, Stamford, 1998), p. 365.
-
(1998)
Advances in Molecular Vibrations and Collision Dynamics
, pp. 365
-
-
Wales, D.J.1
-
81
-
-
80053514364
-
-
1i
-
1i.
-
-
-
-
82
-
-
0000950988
-
-
10.1021/ja00077a016
-
D. J. Wales, J. Am. Chem. Soc. 115, 11180 (1993). 10.1021/ja00077a016
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11180
-
-
Wales, D.J.1
|