-
1
-
-
0003396304
-
-
John Wiley & Sons: Chichester, UK
-
For a cross section of recent developments in methods for quantum wave packet dynamics and molecular electronic structure, consult: Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK; 1998.
-
(1998)
Encyclopedia of Computational Chemistry
-
-
Schleyer, P.V.R.1
Allinger, N.L.2
Clark, T.3
Gasteiger, J.4
Kollman, P.A.5
Schaefer H.F. III6
Schreiner, P.R.7
-
6
-
-
85034540227
-
-
note
-
7 but not for excited state spectroscopy and not for condensed phase systems.
-
-
-
-
7
-
-
0030572597
-
-
Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334. Martinez, T. J. Chem. Phys. Lett. 1997, 272, 139. Ben-Nun, M.; Martinez, T. J. Chem. Phys. Lett. 1998, 298, 57. Thompson, K.; Martinez, T. J. J. Chem. Phys. 1999, 110, 1376.
-
(1996)
Chem. Phys. Lett.
, vol.259
, pp. 252
-
-
Martinez, T.J.1
Levine, R.D.2
-
8
-
-
4444335700
-
-
Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334. Martinez, T. J. Chem. Phys. Lett. 1997, 272, 139. Ben-Nun, M.; Martinez, T. J. Chem. Phys. Lett. 1998, 298, 57. Thompson, K.; Martinez, T. J. J. Chem. Phys. 1999, 110, 1376.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6334
-
-
Martinez, T.J.1
Levine, R.D.2
-
9
-
-
0031587894
-
-
Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334. Martinez, T. J. Chem. Phys. Lett. 1997, 272, 139. Ben-Nun, M.; Martinez, T. J. Chem. Phys. Lett. 1998, 298, 57. Thompson, K.; Martinez, T. J. J. Chem. Phys. 1999, 110, 1376.
-
(1997)
Chem. Phys. Lett.
, vol.272
, pp. 139
-
-
Martinez, T.J.1
-
10
-
-
0002466550
-
-
Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334. Martinez, T. J. Chem. Phys. Lett. 1997, 272, 139. Ben-Nun, M.; Martinez, T. J. Chem. Phys. Lett. 1998, 298, 57. Thompson, K.; Martinez, T. J. J. Chem. Phys. 1999, 110, 1376.
-
(1998)
Chem. Phys. Lett.
, vol.298
, pp. 57
-
-
Ben-Nun, M.1
Martinez, T.J.2
-
11
-
-
0001241819
-
-
Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334. Martinez, T. J. Chem. Phys. Lett. 1997, 272, 139. Ben-Nun, M.; Martinez, T. J. Chem. Phys. Lett. 1998, 298, 57. Thompson, K.; Martinez, T. J. J. Chem. Phys. 1999, 110, 1376.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 1376
-
-
Thompson, K.1
Martinez, T.J.2
-
12
-
-
85034542041
-
-
note
-
If the potential energy surface is at most quadratic in the nuclear coordinates, then Gaussian wave packet dynamics is exact for all times.
-
-
-
-
13
-
-
33244489682
-
-
Neria, E.; Nitzan, A. J. Chem. Phys. 1993, 99, 1109; Chem. Phys. 1994, 183, 351.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 1109
-
-
Neria, E.1
Nitzan, A.2
-
14
-
-
0345765816
-
-
Neria, E.; Nitzan, A. J. Chem. Phys. 1993, 99, 1109; Chem. Phys. 1994, 183, 351.
-
(1994)
Chem. Phys.
, vol.183
, pp. 351
-
-
-
15
-
-
36749113770
-
-
Kulander, K.; Heller, E. J. J. Chem. Phys. 1978, 69, 2439. Drolshagen, G.; Heller, E. J. J. Chem. Phys. 1983, 79, 4005. Drolshagen, G.; Heller, E. J. Surf. Sci. 1984, 139, 260.
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 2439
-
-
Kulander, K.1
Heller, E.J.2
-
16
-
-
36749113770
-
-
Kulander, K.; Heller, E. J. J. Chem. Phys. 1978, 69, 2439. Drolshagen, G.; Heller, E. J. J. Chem. Phys. 1983, 79, 4005. Drolshagen, G.; Heller, E. J. Surf. Sci. 1984, 139, 260.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 4005
-
-
Drolshagen, G.1
Heller, E.J.2
-
17
-
-
0010777579
-
-
Kulander, K.; Heller, E. J. J. Chem. Phys. 1978, 69, 2439. Drolshagen, G.; Heller, E. J. J. Chem. Phys. 1983, 79, 4005. Drolshagen, G.; Heller, E. J. Surf. Sci. 1984, 139, 260.
-
(1984)
Surf. Sci.
, vol.139
, pp. 260
-
-
Drolshagen, G.1
Heller, E.J.2
-
19
-
-
0346396872
-
-
Messina, M.; Coalson, R. D. J. Chem. Phys. 1990, 92, 5712. Messina, M.; Coalson, R. D. J. Chem. Phys. 1991, 95, 5364. Messina, M.; Coalson, R. D. J. Chem. Phys. 1991, 95, 8977.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 5712
-
-
Messina, M.1
Coalson, R.D.2
-
20
-
-
0346396873
-
-
Messina, M.; Coalson, R. D. J. Chem. Phys. 1990, 92, 5712. Messina, M.; Coalson, R. D. J. Chem. Phys. 1991, 95, 5364. Messina, M.; Coalson, R. D. J. Chem. Phys. 1991, 95, 8977.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 5364
-
-
Messina, M.1
Coalson, R.D.2
-
21
-
-
0345765815
-
-
Messina, M.; Coalson, R. D. J. Chem. Phys. 1990, 92, 5712. Messina, M.; Coalson, R. D. J. Chem. Phys. 1991, 95, 5364. Messina, M.; Coalson, R. D. J. Chem. Phys. 1991, 95, 8977.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 8977
-
-
Messina, M.1
Coalson, R.D.2
-
23
-
-
85034558479
-
-
note
-
15-18 The "cost" of this improved performance is the need to independently propagate a large set of Gaussians instead of a single one as required by GWD. Thus the method proposed in this work for propagating a single Gaussian wave packet can be used to propagate swarms of Gaussians as required in the more sophisticated schemes. This point is discussed further in the Concluding Remarks.
-
-
-
-
25
-
-
0041361416
-
-
Sun, X.; Miller, W. H. J. Chem. Phys. 1997, 106, 6346; 1998, 108, 8870.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6346
-
-
Sun, X.1
Miller, W.H.2
-
26
-
-
0042864173
-
-
Sun, X.; Miller, W. H. J. Chem. Phys. 1997, 106, 6346; 1998, 108, 8870.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 8870
-
-
-
27
-
-
4243938937
-
-
Herman, M. F.; Kluk, E. Chem. Phys. 1984, 91, 27. Kluk, E.; Herman, M. F.; Davis, H. L. J. Chem. Phys. 1986, 84, 326.
-
(1984)
Chem. Phys.
, vol.91
, pp. 27
-
-
Herman, M.F.1
Kluk, E.2
-
28
-
-
36549094769
-
-
Herman, M. F.; Kluk, E. Chem. Phys. 1984, 91, 27. Kluk, E.; Herman, M. F.; Davis, H. L. J. Chem. Phys. 1986, 84, 326.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 326
-
-
Kluk, E.1
Herman, M.F.2
Davis, H.L.3
-
30
-
-
0042145470
-
-
Kohler, B. E.; Spiglanin, T. A.; Hemley, R. J.; Karplus, M. J. Chem. Phys. 1984, 80, 23.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 23
-
-
Kohler, B.E.1
Spiglanin, T.A.2
Hemley, R.J.3
Karplus, M.4
-
31
-
-
36749120505
-
-
Gavin Jr., R. M.; Weisman, C.; McVey, J. K.; Rice, S. A. J. Chem. Phys. 1978, 68, 522.
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 522
-
-
Gavin R.M., Jr.1
Weisman, C.2
McVey, J.K.3
Rice, S.A.4
-
32
-
-
0011468856
-
-
Heimbrook, L. A.; Kenny, J. E.; Kohler, B. E.; Scott, G. W. J. Chem. Phys. 1981, 75, 4338.
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 4338
-
-
Heimbrook, L.A.1
Kenny, J.E.2
Kohler, B.E.3
Scott, G.W.4
-
33
-
-
17044377101
-
-
Warshel, A.; Karplus, M. J. Am. Chem. Soc. 1972, 94, 5612; Warshel, A. Isr. J. Chem. 1973, 11, 709.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 5612
-
-
Warshel, A.1
Karplus, M.2
-
34
-
-
84987265495
-
-
Warshel, A.; Karplus, M. J. Am. Chem. Soc. 1972, 94, 5612; Warshel, A. Isr. J. Chem. 1973, 11, 709.
-
(1973)
Isr. J. Chem.
, vol.11
, pp. 709
-
-
Warshel, A.1
-
35
-
-
2542578071
-
-
Orlandi, G.; Zerbetto, F.; Zgierski, M. Z. Chem. Rev. 1991, 91, 867. Zerbetto, F.; Zgierski, M. Z.; Negri, F.; Orlandi, G. J. Chem. Phys. 1988, 89, 3681.
-
(1991)
Chem. Rev.
, vol.91
, pp. 867
-
-
Orlandi, G.1
Zerbetto, F.2
Zgierski, M.Z.3
-
36
-
-
0001085693
-
-
Orlandi, G.; Zerbetto, F.; Zgierski, M. Z. Chem. Rev. 1991, 91, 867. Zerbetto, F.; Zgierski, M. Z.; Negri, F.; Orlandi, G. J. Chem. Phys. 1988, 89, 3681.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 3681
-
-
Zerbetto, F.1
Zgierski, M.Z.2
Negri, F.3
Orlandi, G.4
-
38
-
-
0031098625
-
-
Broo, A.; Pearl, G.; Zerner, M. C. J. Phys. Chem. A 1997, 101, 2478.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 2478
-
-
Broo, A.1
Pearl, G.2
Zerner, M.C.3
-
40
-
-
0004279414
-
-
University of California, San Francisco
-
Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham III, T. E.; Ferguson, D. M.; Seibel, G. L.; Chandra Singh, U.; Weiner, P. K.; Kollman, P. A. AMBER 4.1, University of California, San Francisco, 1995.
-
(1995)
AMBER 4.1
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.S.4
Cheatham T.E. III5
Ferguson, D.M.6
Seibel, G.L.7
Chandra Singh, U.8
Weiner, P.K.9
Kollman, P.A.10
-
41
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz Jr., K. M.; Fergusona, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz K.M., Jr.5
Fergusona, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
42
-
-
0031366060
-
-
Eksterowicz, J. E.; Miller, J. L.; Kollman, P. A. J. Phys. Chem. B 1997, 101, 10971.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10971
-
-
Eksterowicz, J.E.1
Miller, J.L.2
Kollman, P.A.3
-
43
-
-
0000569652
-
-
Grofcsik, A.; Kubinyi, M.; Jones, W. J. J. Mol. Struct. 1995, 348, 197. Hasche, T.; Ashworth, S. H.; Riedle, E.; Woemer, M.; Elsaesser, T. Chem. Phys. Lett. 1995, 244, 164. Ashworth, S. H.; Hasche, T.; Woerner, M.; Riedle, E.; Elsaesser, T. J. Chem. Phys. 1996, 104, 5761.
-
(1995)
J. Mol. Struct.
, vol.348
, pp. 197
-
-
Grofcsik, A.1
Kubinyi, M.2
Jones, W.J.3
-
44
-
-
0000192493
-
-
Grofcsik, A.; Kubinyi, M.; Jones, W. J. J. Mol. Struct. 1995, 348, 197. Hasche, T.; Ashworth, S. H.; Riedle, E.; Woemer, M.; Elsaesser, T. Chem. Phys. Lett. 1995, 244, 164. Ashworth, S. H.; Hasche, T.; Woerner, M.; Riedle, E.; Elsaesser, T. J. Chem. Phys. 1996, 104, 5761.
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 164
-
-
Hasche, T.1
Ashworth, S.H.2
Riedle, E.3
Woemer, M.4
Elsaesser, T.5
-
45
-
-
0030127640
-
-
Grofcsik, A.; Kubinyi, M.; Jones, W. J. J. Mol. Struct. 1995, 348, 197. Hasche, T.; Ashworth, S. H.; Riedle, E.; Woemer, M.; Elsaesser, T. Chem. Phys. Lett. 1995, 244, 164. Ashworth, S. H.; Hasche, T.; Woerner, M.; Riedle, E.; Elsaesser, T. J. Chem. Phys. 1996, 104, 5761.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5761
-
-
Ashworth, S.H.1
Hasche, T.2
Woerner, M.3
Riedle, E.4
Elsaesser, T.5
-
46
-
-
36549102305
-
-
Harrison, I.; Polanyi, J. C.; Young, P. A. J. Chem. Phys. 1988, 89, 1475.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 1475
-
-
Harrison, I.1
Polanyi, J.C.2
Young, P.A.3
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