-
1
-
-
85037292821
-
-
note
-
It is possible nowadays to treat equilibrium phenomena. fully quantum mechanically, however, by Monte Carlo evolution of the Feyman path integral representation for the Boltzmann operator, exp(-βĤ).
-
-
-
-
3
-
-
33751385143
-
-
(b) Mavri, J.; Berendsen, H. J. C.; van Gunsteren, W. F. J. Phys. Chem. 1993, 97, 13469.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 13469
-
-
Mavri, J.1
Berendsen, H.J.C.2
Van Gunsteren, W.F.3
-
5
-
-
0000220238
-
-
Hintenender, M.; Rebentrost, F.; Kosloff, R.; Gerber, R. B. J. Chem. Phys. 1996, 105, 11347.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 11347
-
-
Hintenender, M.1
Rebentrost, F.2
Kosloff, R.3
Gerber, R.B.4
-
6
-
-
0000962677
-
-
(e) Zdanska, P.; Schmidt, B.; Jungwirth, P. J. Chem. Phys. 1999, 110, 6246.
-
(1999)
Chem. Phys.
, vol.110
, pp. 6246
-
-
Zdanska, P.1
Schmidt, B.2
Jungwirth, P.J.3
-
11
-
-
0000491647
-
-
2371, and many references therein.
-
Jang, S.; Voth, G. A. J. Chem. Phys. 1999, 111, 2357, 2371, and many references therein.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 2357
-
-
Jang, S.1
Voth, G.A.2
-
29
-
-
36449004965
-
-
(a) Kay, K. G.; J. Chem. Phys. 1994, 100, 4377-4392.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4377-4392
-
-
Kay, K.G.1
-
30
-
-
36449009820
-
-
(b) Kay, K. G. J. Chem. Phys 1994, 100, 4432-4445.
-
(1994)
Chem. Phys
, vol.100
, pp. 4432-4445
-
-
Kay, K.G.J.1
-
34
-
-
0000463214
-
-
(f) Kay, K. G. J. Chem. Phys. 1994, 101, 2250-2260.
-
(1994)
Chem. Phys.
, vol.101
, pp. 2250-2260
-
-
Kay, K.G.J.1
-
36
-
-
0001314464
-
-
(b) Sepulveda, M. A.; Tomsovic, S.; Heller, E. J. Phys. Rev. Lett. 1992, 69, 402-405.
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 402-405
-
-
Sepulveda, M.A.1
Tomsovic, S.2
Heller, E.J.3
-
45
-
-
0011695862
-
The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations
-
B. J. Beme, G. Ciccotti, D. F. Coker, Eds.; World Scientific: Singapore
-
(h) Miller, W. H. The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations. In Classical and Quantum Dynamics in Condensed Phase Simulations; B. J. Beme, G. Ciccotti, D. F. Coker, Eds.; World Scientific: Singapore, 1998; pp 617-627.
-
(1998)
Classical and Quantum Dynamics in Condensed Phase Simulations
, pp. 617-627
-
-
Miller, W.H.1
-
47
-
-
0032094712
-
-
(j) Wang, H.; Sun, X.; Miller, W. H. J. Chem. Phys. 1998, 108, 9726-9736.
-
(1998)
Chem. Phys.
, vol.108
, pp. 9726-9736
-
-
Wang, H.1
Sun, X.2
Miller, W.H.J.3
-
48
-
-
0000543438
-
-
(k) Sun, X.; Wang, H.; Miller, W. H. J. Chem. Phys. 1998, 109, 4190-4200.
-
(1998)
Chem. Phys.
, vol.109
, pp. 4190-4200
-
-
Sun, X.1
Wang, H.2
Miller, W.H.J.3
-
49
-
-
0001036887
-
-
Sun, X.; Wang, H.; Miller, W. H. J. Chem. Phys. 1998, 109, 7064-7074.
-
(1998)
Chem. Phys.
, vol.109
, pp. 7064-7074
-
-
Sun, X.1
Wang, H.2
Miller, W.H.J.3
-
51
-
-
0000132034
-
-
(n) Wang, H.; Song, X.; Chandler, D.; Miller, W. H. J. Chem. Phys.,1999, 110, 4828-4840.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 4828-4840
-
-
Wang, H.1
Song, X.2
Chandler, D.3
Miller, W.H.4
-
53
-
-
0033593689
-
-
(p) Batista, V. S.; Zanni, M. T.; Greenblatt, B. J.; Neumark, D. M.; Miller, W. H. J. Chem. Phys. 1999, 110, 3736-3747.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 3736-3747
-
-
Batista, V.S.1
Zanni, M.T.2
Greenblatt, B.J.3
Neumark, D.M.4
Miller, W.H.5
-
55
-
-
0000895582
-
-
(r) Guallar, V.; Batista, V. S.; Miller, W. H. . Chem. Phys. 1999, 110, 9922-9936.
-
(1999)
Chem. Phys.
, vol.110
, pp. 9922-9936
-
-
Guallar, V.1
Batista, V.S.2
Miller, W.H.3
-
58
-
-
0002199685
-
-
(u) Wang, H.; Thoss, M.; Miller, W. H. J. Chem. Phys. 2000, 112, 47-55.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 47-55
-
-
Wang, H.1
Thoss, M.2
Miller, W.H.3
-
59
-
-
0001200568
-
-
Coronado, E. A.; Batista, V. S.; Miller, W. H. J. Chem. Phys. 2000, 112, 5566-5575.
-
(2000)
Chem. Phys.
, vol.112
, pp. 5566-5575
-
-
Coronado, E.A.1
Batista, V.S.2
Miller, W.H.J.3
-
60
-
-
0033699907
-
-
(w) Thoss, M.; Miller, W. H.; Stock, G. J. Chem. Phys. 2000, 112, 10282-10292.
-
(2000)
Chem. Phys.
, vol.112
, pp. 10282-10292
-
-
Thoss, M.1
Miller, W.H.2
Stock, G.J.3
-
61
-
-
0034511592
-
-
Guallar, V.; Batista, V. S.; Miller, W. H. J. Chem. Phys. 2000, 113, 9510-9522.
-
(2000)
Chem. Phys.
, vol.113
, pp. 9510-9522
-
-
Guallar, V.1
Batista, V.S.2
Miller, W.H.J.3
-
62
-
-
0343113359
-
-
(y) Gelabert, R.; Gimenez, X.; Thoss, M.; Wang, H. B.; Miller, W. H. J. Chem. Phys. 2001, 114, 2572-2579.
-
(2001)
Chem. Phys.
, vol.114
, pp. 2572-2579
-
-
Gelabert, R.1
Gimenez, X.2
Thoss, M.3
Wang, H.B.4
Miller, W.H.J.5
-
63
-
-
0034833220
-
-
(z) Wang, H.; Thoss, M.; Sorge, K.; Gelabert, R.; Gimenez, X.; Miller, W. H. J. Chem. Phys. 2001, 114, 2562-2571.
-
(2001)
Chem. Phys.
, vol.114
, pp. 2562-2571
-
-
Wang, H.1
Thoss, M.2
Sorge, K.3
Gelabert, R.4
Gimenez, X.5
Miller, W.H.J.6
-
65
-
-
0034319333
-
-
(bb) Gelabert, R.; Gimenez, X.; Thoss, M.; Wang, H.; Miller, W. H. J. Phys. Chem. A 2000, 104, 10321.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 10321
-
-
Gelabert, R.1
Gimenez, X.2
Thoss, M.3
Wang, H.4
Miller, W.H.5
-
68
-
-
0347026713
-
-
Brewer, M. L.; Hulme, J. S.; Manolopoulos, D. E. J. Chem. Phys. 1997, 106, 4832-4839.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4832-4839
-
-
Brewer, M.L.1
Hulme, J.S.2
Manolopoulos, D.E.3
-
70
-
-
33748632408
-
-
(b) Garashchufc, S.; Grossmann, F.; Tannor, D. J. J. Chem. Soc., Faraday Trans. 1997, 93, 781-789 1997.
-
(1997)
J. Chem. Soc., Faraday Trans.
, vol.93
, pp. 781-7891997
-
-
Garashchufc, S.1
Grossmann, F.2
Tannor, D.J.3
-
82
-
-
85037318197
-
-
Also see the discussion in refs 9a and 10a.
-
Also see the discussion in refs 9a and 10a.
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-
-
-
85
-
-
36849104849
-
-
1〈, which is obtained by the performing the time integral by the SPA, is not exact (even for the harmonic oscillator). The IVR model thus effectively assumes that the SC approximation is best in Cartesian coordinate/momentum space and the time representation.
-
(1972)
Chem. Phys.
, vol.56
, pp. 5668
-
-
Miller, W.H.1
George, T.F.J.2
-
89
-
-
33846112882
-
-
(a) Glauber, R. J. Phys. Rev. 1963, 130, 2529; 131, 2766.
-
(1963)
Phys. Rev.
, vol.130
, pp. 2529
-
-
Glauber, R.J.1
-
92
-
-
85037326618
-
-
There is also a version of this for the adiabatic representation, for which we refer the reader to ref 22.
-
There is also a version of this for the adiabatic representation, for which we refer the reader to ref 22.
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-
-
-
93
-
-
0003767850
-
-
See, for example: Raff, L. M.; Thompson, D. L. In The Theory of Reaction Dynamics; M. Baer, Ed.; CRC Press: Boca Raton, FL, 1985; Vol. 3, p 1.
-
(1985)
The Theory of Reaction Dynamics; M. Baer, Ed.; CRC Press: Boca Raton, FL
, vol.3
, pp. 1
-
-
Raff, L.M.1
Thompson, D.L.2
-
95
-
-
4243854596
-
-
Orel, A. E.; AH, D. P.; Miller, W. H. Chem. Phys. Lett. 1981, 79, 137.
-
(1981)
Chem. Phys. Lett.
, vol.79
, pp. 137
-
-
Orel, A.E.1
Ah, D.P.2
Miller, W.H.3
-
98
-
-
85037314778
-
-
note
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M & M also discussed a semiclassical version of the model in ref 22, though not the IVR version of SC theory. They showed that for twostate curve-crossing problems, the SC version of their model was a considerable improvement over the quasiclassical version.
-
-
-
-
99
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-
85037292701
-
-
note
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In the original applications of this model in ref 22, classical trajectories (in the full space of nuclear and electronic degrees of freedom) were actually integrated in these Cartesian variables; i.e., initial quasiclassical conditions were specified in the electronic action-angle variables, transformed to the Cartesian initial conditions and integrated, and then transformed back to action-angle variables at the end of the trajectory.
-
-
-
-
103
-
-
0011623833
-
-
Beck, C.; Schinke, R.; Woywod, C.; Domcke, W. J. Chem. Phys. 1997, 107, 7296.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 7296
-
-
Beck, C.1
Schinke, R.2
Woywod, C.3
Domcke, W.4
-
111
-
-
0343791207
-
-
(b) Miller, W. H.; Schwanz, S. D.; Tromp, J. W. J. Chem. Phys. 1983, 79, 4889.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 4889
-
-
Miller, W.H.1
Schwanz, S.D.2
Tromp, J.W.3
-
112
-
-
33745014742
-
-
Wigner, E. Phys. Rev. 1932, 40, 749-759.
-
(1932)
Phys. Rev.
, vol.40
, pp. 749-759
-
-
Wigner, E.1
-
118
-
-
0002279765
-
-
Majed Chergui, Ed.; World Scientific: Singapore
-
(f) Khidekel, V.; Chernyak, V.; Mukamel, S. In Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems; Majed Chergui, Ed.; World Scientific: Singapore, 1996; p 507.
-
(1996)
Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems
, pp. 507
-
-
Khidekel, V.1
Chernyak, V.2
Mukamel, S.3
-
131
-
-
0001763506
-
-
For a more general discussion of quenching of interference, see: Miller, W. H. J. Chem. Phys. 1971, 54, 5386.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 5386
-
-
Miller, W.H.1
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