-
1
-
-
0002510304
-
-
Rate Coefficients in the C/H/O System; Gardiner, J., W. C., Ed.; Springer-Verlag: New York
-
Warnatz, J. Rate Coefficients in the C/H/O System. In Combustion Chemistry; Gardiner, J., W. C., Ed.; Springer-Verlag: New York, 1984; p 197.
-
(1984)
Combustion Chemistry
, pp. 197
-
-
Warnatz, J.1
-
2
-
-
31544460831
-
-
Chase Jr., M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data 1998, 14, Suppl. 1.
-
(1998)
J. Phys. Chem. Ref. Data
, vol.14
, Issue.1 SUPPL.
-
-
Chase Jr., M.W.1
Davies, C.A.2
Downey, J.R.3
Frurip, D.J.4
McDonald, R.A.5
Syverud, A.N.6
-
4
-
-
84948233518
-
-
Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
-
(1992)
J. Phys. Chem. Ref. Data
, vol.21
, pp. 411
-
-
Baulch, D.L.1
Cobos, C.J.2
Cox, R.A.3
Esser, C.4
Frank, P.5
Just, T.6
Kerr, J.A.7
Pilling, M.J.8
Troe, J.9
Walker, R.W.10
Warnatz, J.11
-
5
-
-
0001639235
-
-
Rabinowitz, M. J.; Sutherland, J. W.; Patterson, P. M.; Klemm, B. R. J. Phys. Chem. 1991, 95, 674.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 674
-
-
Rabinowitz, M.J.1
Sutherland, J.W.2
Patterson, P.M.3
Klemm, B.R.4
-
6
-
-
0000323605
-
-
Marquaire, P. M.; Dastidar, A. G.; Manthorne, K. C.; Pacey, P. D. Can. J. Chem. 1994, 72, 600.
-
(1994)
Can. J. Chem.
, vol.72
, pp. 600
-
-
Marquaire, P.M.1
Dastidar, A.G.2
Manthorne, K.C.3
Pacey, P.D.4
-
7
-
-
0035810485
-
-
Bryukov, M. G.; Slagle, I. R.; Knyazev, V. D. J. Phys. Chem. A 2001, 105, 3107.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 3107
-
-
Bryukov, M.G.1
Slagle, I.R.2
Knyazev, V.D.3
-
9
-
-
0001250172
-
-
Baeck, H. J.; Shin, K. S.; Yang, H.; Qin, Z.; Lissianski, V.; Gardner, J., W. C. J. Phys. Chem. 1995, 99, 15925.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 15925
-
-
Baeck, H.J.1
Shin, K.S.2
Yang, H.3
Qin, Z.4
Lissianski, V.5
Gardner, J.W.C.6
-
10
-
-
33748462282
-
-
Knyazev, V. D.; Bencsura, A.; Stoliarov, S. I.; Slagle, I. R. J. Phys. Chem. 1996, 100, 11346.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11346
-
-
Knyazev, V.D.1
Bencsura, A.2
Stoliarov, S.I.3
Slagle, I.R.4
-
11
-
-
0035499333
-
-
Sutherland, J.; Su, M.; Michael, J. Int. J. Chem. Kinet. 2001, 33, 669.
-
(2001)
Int. J. Chem. Kinet.
, vol.33
, pp. 669
-
-
Sutherland, J.1
Su, M.2
Michael, J.3
-
12
-
-
0001401806
-
-
Germann, G.; Huh, Y.; Valentini, J. J. Chem. Phys. 1992, 96, 1957.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1957
-
-
Germann, G.1
Huh, Y.2
Valentini, J.3
-
13
-
-
0242636008
-
-
Camden, J. P.; Bechtel, H. A.; Zare, R. N. Angew. Chem., Int. Ed. 2003, 42, 5227.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 5227
-
-
Camden, J.P.1
Bechtel, H.A.2
Zare, R.N.3
-
14
-
-
24144473116
-
-
Camden, J. P.; Bechtel, H. A.; Brown, D. J. A.; Martin, M. R.; Zare, R. N.; Hu, W.; Lendvay, G.; Troya, D.; Schatz, G. C. J. Am. Chem. Soc. 2005, 127, 11898.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 11898
-
-
Camden, J.P.1
Bechtel, H.A.2
Brown, D.J.A.3
Martin, M.R.4
Zare, R.N.5
Hu, W.6
Lendvay, G.7
Troya, D.8
Schatz, G.C.9
-
15
-
-
36849105387
-
-
Kuntz, P. J.; Nemeth, E. M.; Polanyi, J. C.; Wong, W. H. J. Chem. Phys. 1969, 52, 4654.
-
(1969)
J. Chem. Phys.
, vol.52
, pp. 4654
-
-
Kuntz, P.J.1
Nemeth, E.M.2
Polanyi, J.C.3
Wong, W.H.4
-
20
-
-
0000888410
-
-
Schatz, G. C.; Wagner, A. F.; Dunning, T. H. J. J. Phys. Chem. 1984, 88, 221.
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 221
-
-
Schatz, G.C.1
Wagner, A.F.2
Dunning, T.H.J.3
-
21
-
-
0001031379
-
-
Steckler, R.; Dykema, K. J.; Brown, F. B.; Hancock, G. C.; Truhlar, D. G.; Valencich, T. J. Chem. Phys. 1987, 87, 7024.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 7024
-
-
Steckler, R.1
Dykema, K.J.2
Brown, F.B.3
Hancock, G.C.4
Truhlar, D.G.5
Valencich, T.6
-
22
-
-
33846706071
-
-
Joseph, T.; Steckler, R.; Truhlar, D. G. J. Chem. Phys. 1987, 87, 7036.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 7036
-
-
Joseph, T.1
Steckler, R.2
Truhlar, D.G.3
-
23
-
-
0011345314
-
-
Huang, J.; Valentini, J. J.; Muckerman, J. T. J. Chem. Phys. 1995, 102, 5695.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5695
-
-
Huang, J.1
Valentini, J.J.2
Muckerman, J.T.3
-
25
-
-
0035367370
-
-
Bowman, J. M.; Wang, D.; Huang, X.; Huarte-Larranaga, F.; Manthe, U. J. Chem. Phys. 2001, 114, 9683.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 9683
-
-
Bowman, J.M.1
Wang, D.2
Huang, X.3
Huarte-Larranaga, F.4
Manthe, U.5
-
28
-
-
0036905374
-
-
Yang, M.; Zhang, D. H.; Lee, S.-Y. J. Chem. Phys. 2002, 117, 9539.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 9539
-
-
Yang, M.1
Zhang, D.H.2
Lee, S.-Y.3
-
29
-
-
0037603232
-
-
Zhang, X.; Yang, G. H.; Han, K. L.; Wang, M. L.; Zhang, J. Z. H. J. Chem. Phys. 2003, 118, 9266.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 9266
-
-
Zhang, X.1
Yang, G.H.2
Han, K.L.3
Wang, M.L.4
Zhang, J.Z.H.5
-
31
-
-
11144349549
-
-
Wu, T.; Werner, H. J.; Manthe, U. Science 2004, 306, 2227.
-
(2004)
Science
, vol.306
, pp. 2227
-
-
Wu, T.1
Werner, H.J.2
Manthe, U.3
-
32
-
-
31544478398
-
-
in press
-
Hu, W.; Lendvay, G.; Troya, D.; Schatz, G. C.; Camden, J. P.; Bechtel, H. A.; Brown, D. J. A.; Martin, M. R.; Zare, R. N. J. Phys. Chem. A 2005, in press.
-
(2005)
J. Phys. Chem. A
-
-
Hu, W.1
Lendvay, G.2
Troya, D.3
Schatz, G.C.4
Camden, J.P.5
Bechtel, H.A.6
Brown, D.J.A.7
Martin, M.R.8
Zare, R.N.9
-
33
-
-
0002729617
-
-
Simpson, W. R.; Orr-Ewing, A. J.; Rakitzis, T. P.; Kandel, S. A.; Zare, R. N. J. Chem. Phys. 1995, 103, 7299.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7299
-
-
Simpson, W.R.1
Orr-Ewing, A.J.2
Rakitzis, T.P.3
Kandel, S.A.4
Zare, R.N.5
-
35
-
-
36749120657
-
-
Hudgens, J. W.; DiGiuseppe, T. G.; Lin, M. C. J. Chem. Phys. 1983, 79, 571.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 571
-
-
Hudgens, J.W.1
DiGiuseppe, T.G.2
Lin, M.C.3
-
36
-
-
0141564634
-
-
Ayers, J. D.; Pomerantz, A. E.; Fernandez-Alonso, F.; Ausfelder, F.; Bean, B. D.; Zare, R. N. J. Chem. Phys. 2003, 119, 4662.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 4662
-
-
Ayers, J.D.1
Pomerantz, A.E.2
Fernandez-Alonso, F.3
Ausfelder, F.4
Bean, B.D.5
Zare, R.N.6
-
37
-
-
36448999796
-
-
Simpson, W. R.; Rakitzis, T. P.; Kandel, S. A.; Orr-Ewing, A. J.; Zare, R. N. J. Chem. Phys. 1995, 103, 7313.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7313
-
-
Simpson, W.R.1
Rakitzis, T.P.2
Kandel, S.A.3
Orr-Ewing, A.J.4
Zare, R.N.5
-
38
-
-
0037103825
-
-
Kim, Z. H.; Bechtel, H. A.; Zare, R. N. J. Chem. Phys. 2002, 117, 3232.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 3232
-
-
Kim, Z.H.1
Bechtel, H.A.2
Zare, R.N.3
-
40
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
41
-
-
0003745359
-
-
Q-Chem, Inc.: Export, PA
-
Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, C. D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Dachsel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Voorhis, T. V.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. Q-Chem, version 2.0; Q-Chem, Inc.: Export, PA, 2000.
-
(2000)
Q-Chem, Version 2.0
-
-
Kong, J.1
White, C.A.2
Krylov, A.I.3
Sherrill, C.D.4
Adamson, R.D.5
Furlani, T.R.6
Lee, M.S.7
Lee, A.M.8
Gwaltney, S.R.9
Adams, T.R.10
Ochsenfeld, C.11
Gilbert, A.T.B.12
Kedziora, G.S.13
Rassolov, V.A.14
Maurice, D.R.15
Nair, N.16
Shao, Y.17
Besley, N.A.18
Maslen, P.E.19
Dombroski, J.P.20
Dachsel, H.21
Zhang, W.M.22
Korambath, P.P.23
Baker, J.24
Byrd, E.F.C.25
Voorhis, T.V.26
Oumi, M.27
Hirata, S.28
Hsu, C.P.29
Ishikawa, N.30
Florian, J.31
Warshel, A.32
Johnson, B.G.33
Gill, P.M.W.34
Head-Gordon, M.35
Pople, J.A.36
more..
-
43
-
-
0009930784
-
-
Jug, K.; Geudtner, G.; Homann, T. J. Comput. Chem. 2000, 21, 974.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 974
-
-
Jug, K.1
Geudtner, G.2
Homann, T.3
-
44
-
-
0001828706
-
-
Bredow, T.; Geudtner, G.; Jug, K. J. Comput. Chem. 2001, 22, 89.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 89
-
-
Bredow, T.1
Geudtner, G.2
Jug, K.3
-
45
-
-
84987133043
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1993, 115, 5348.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5348
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
48
-
-
0004161838
-
-
Cambridge University Press: Cambridge, England, and New York, NY
-
Press: W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: Cambridge, England, and New York, NY, 1992.
-
(1992)
Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd Ed.
-
-
Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vetterling, W.T.4
-
49
-
-
84893169025
-
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 20, 1347.
-
(1993)
J. Comput. Chem.
, vol.20
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
50
-
-
36448999166
-
-
Kraka, E.; Gauss, J.; Cremer, D. J. Chem. Phys. 1993, 99, 5306.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5306
-
-
Kraka, E.1
Gauss, J.2
Cremer, D.3
-
52
-
-
31544455408
-
-
note
-
50 Actually, the Espinosa-García surface was fitted to the extrapolated barrier height.
-
-
-
-
54
-
-
26444438116
-
-
Camden, J. P.; Bechtel, H. A.; Brown, D. J. A.; Zare, R. N. J. Chem. Phys. 2005, 123, 134301.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 134301
-
-
Camden, J.P.1
Bechtel, H.A.2
Brown, D.J.A.3
Zare, R.N.4
-
55
-
-
0035872730
-
-
Troya, D.; Gonzalez, M.; Schatz, G. C. J. Chem. Phys. 2001, 114, 8397.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 8397
-
-
Troya, D.1
Gonzalez, M.2
Schatz, G.C.3
-
56
-
-
31544436765
-
-
note
-
Low-energy collisions are expected to be strongly dependent on the features of the PESs, thus providing a test of the accuracy of these surfaces. An examination of the H-D′-C (D′ is the abstracted deuterium atom) bending-energy curves at the abstraction saddle point (these curves are generated by varying the H-D′-C angle while freezing all other coordinates at their saddle point values) reveals that the EG curve increases the fastest with the bending angle (highest anisotropy), and the modified MSINDO curve has the lowest anisotropy. The B3LYP curve, which is in good agreement with a similarly constructed curve based on QCISD(T)/6-311G(2d,2p) calculations, is intermediate between them. The lower anisotropy of a surface in the area near the TS indicates a more flexible transition structure, or a wider cone of acceptance! allowing the H-D′-C angle further from the collinear minimum energy path, thus translating into larger reaction cross sections and higher HD rotational excitation.
-
-
-
-
57
-
-
0001593053
-
-
Shafer, N. E.; Orr-Ewing, A. J.; Simpson, W. R.; Xu, H.; Zare, R. N. Chem. Phys. Lett. 1993, 212, 155.
-
(1993)
Chem. Phys. Lett.
, vol.212
, pp. 155
-
-
Shafer, N.E.1
Orr-Ewing, A.J.2
Simpson, W.R.3
Xu, H.4
Zare, R.N.5
-
58
-
-
33747291168
-
-
Simpson, W. R.; Rakitzis, T. P.; Kandel, S. A.; LevOn, T.; Zare, R. N. J. Phys. Chem. 1996, 100, 7938.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 7938
-
-
Simpson, W.R.1
Rakitzis, T.P.2
Kandel, S.A.3
LevOn, T.4
Zare, R.N.5
|