-
1
-
-
0242474510
-
-
Miller, J. A.; Klippenstein, S. J.; Glarborg, P. Combust. Flame 2003, 135, 357.
-
(2003)
Combust. Flame
, vol.135
, pp. 357
-
-
Miller, J.A.1
Klippenstein, S.J.2
Glarborg, P.3
-
3
-
-
33646382109
-
-
Feng, W. H.; Meyer, J. P.; Hershberger, J. F. J. Phys. Chem. A 2006, 110, 4458.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 4458
-
-
Feng, W.H.1
Meyer, J.P.2
Hershberger, J.F.3
-
5
-
-
34548292959
-
-
Li, B. T.; Zhang, J.; Wu, H. S.; Sun, G. D. J. Phys. Chem. A 2007, 111, 7211.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 7211
-
-
Li, B.T.1
Zhang, J.2
Wu, H.S.3
Sun, G.D.4
-
6
-
-
34250681400
-
-
Zhang, W. C.; Du, B. N.; Feng, C. J. Chem. Phys. Lett. 2007, 442, 1.
-
(2007)
Chem. Phys. Lett
, vol.442
, pp. 1
-
-
Zhang, W.C.1
Du, B.N.2
Feng, C.J.3
-
9
-
-
3743119278
-
-
Haynes, B. S.; Iverach, D.; Kirov, N. Y. Symp. (Int.) Combust. 1974, 15, 1103.
-
(1974)
Symp. (Int.) Combust
, vol.15
, pp. 1103
-
-
Haynes, B.S.1
Iverach, D.2
Kirov, N.Y.3
-
11
-
-
0030784996
-
-
Adamson, J. D.; DeSain, J. D.; Curl, R. F.; Glass, G. P. J. Phys. Chem. A 1997, 101, 864.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 864
-
-
Adamson, J.D.1
DeSain, J.D.2
Curl, R.F.3
Glass, G.P.4
-
12
-
-
10344223057
-
-
Wei, Z. G.; Huang, X. R.; Sun, Y. B.; Sun, C. C. Chem. J. Chin. Univ. 2004, 25, 2112.
-
(2004)
Chem. J. Chin. Univ
, vol.25
, pp. 2112
-
-
Wei, Z.G.1
Huang, X.R.2
Sun, Y.B.3
Sun, C.C.4
-
13
-
-
53349175424
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scusera, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, Montgomery, J. A, Jr, Stratmann, R. E, Burant, J. C, Dapprich, S, Millam, J. M, Daniels, A. D, Kudin, K. N, Strain, M. C, Farkas, O, Tomasi, J, Barone, V, Cossi, M, Cammi, R, Mennucci, B, Pomelli, C, Adamo, C, Clifford, S, Ochterski, J, Petersson, G. A, Ayala, P. Y, Cui, Q, Morokuma, K, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Cioslowski, J, Ortiz, J. V, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Gomperts, R, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peng, C. Y, Nanayakkara, A, Gonzalez, C, Challacombe, M, Gill, P. M. W, Johnson, B, Chen, W, Wong, M. W, Andres, J. L, Gonzalez, C, Head-Gordon, M, Replogle, E. S, Pople, J. A. Gaussian 98, Revision A.6; Gaussian, Inc, Pittsburgh, PA, 1998
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scusera, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
-
-
-
14
-
-
53349118637
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. G, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. G.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian, Inc.: Wallingford, CT, 2004.
-
-
-
-
15
-
-
0012154673
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
-
(1998)
J. Chem. Phys
, vol.109
, pp. 7764
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Rassolov, V.4
Pople, J.A.5
-
16
-
-
0000543185
-
-
Boboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
-
(1999)
Chem. Phys
, vol.110
, pp. 7650
-
-
Boboul, A.G.1
Curtiss, L.A.2
Redfern, P.C.3
Raghavachari, K.J.4
-
17
-
-
53349160864
-
-
We should note that in the original G3 scheme that applies the DFT geometries, the B3LYP/6-31G(d) and zero-point energies were involved. The overall scheme is written as G3//B3LYP. In our previous and present work on the G3 study of PESs of reactive systems, geometries at higher levels such as B3LYP/6-311++G(d.p) and QCISD/6-311++G(d,p) levels are used for better structural descriptions. The same scale factors as in the original G3//B3LYP scheme are still used. In this way, we denote the overall computational scheme as G3B3//B3LYP/6-311++G(d.p) and G3B3//QCISD/6-311++G(d.p) (if applied).
-
We should note that in the original G3 scheme that applies the DFT geometries, the B3LYP/6-31G(d) and zero-point energies were involved. The overall scheme is written as "G3//B3LYP". In our previous and present work on the G3 study of PESs of reactive systems, geometries at higher levels such as B3LYP/6-311++G(d.p) and QCISD/6-311++G(d,p) levels are used for better structural descriptions. The same scale factors as in the original G3//B3LYP scheme are still used. In this way, we denote the overall computational scheme as G3B3//B3LYP/6-311++G(d.p) and G3B3//QCISD/6-311++G(d.p) (if applied).
-
-
-
-
19
-
-
0034238134
-
-
(b) Miller, J. A.; Klippenstein, S. J.; Robertson, S. H. J. Phys. Chem. A 2002, 104, 7525.
-
(2002)
J. Phys. Chem. A
, vol.104
, pp. 7525
-
-
Miller, J.A.1
Klippenstein, S.J.2
Robertson, S.H.3
-
24
-
-
53349175427
-
-
Zhang, S. W, Truong, T. N. VKLAB, version 1.0; University of Utah: Salt Lake City, UT, 2001
-
Zhang, S. W.; Truong, T. N. VKLAB, version 1.0; University of Utah: Salt Lake City, UT, 2001.
-
-
-
-
25
-
-
3142718359
-
-
Schuurman, M. S.; Muir, S. R.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 2004, 120, 11586.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 11586
-
-
Schuurman, M.S.1
Muir, S.R.2
Allen, W.D.3
Schaefer, H.F.4
-
26
-
-
0000248390
-
-
Cyr, D. R.; Continetti, R. E.; Metz, R. B.; Osborn, D. L.; Neumark, D. M. J. Chem. Phys. 1992, 97, 4937.
-
(1992)
J. Chem. Phys
, vol.97
, pp. 4937
-
-
Cyr, D.R.1
Continetti, R.E.2
Metz, R.B.3
Osborn, D.L.4
Neumark, D.M.5
-
27
-
-
0037075461
-
-
Poutsma, J. C.; Upshaw, S. D.; Squires, R. R.; Wenthold, P. G. J. Phys. Chem. A 2002, 106, 1067.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1067
-
-
Poutsma, J.C.1
Upshaw, S.D.2
Squires, R.R.3
Wenthold, P.G.4
-
28
-
-
0004696562
-
-
Osborn, D. L.; Mordaunt, D. H.; Choi, H.; Bise, R. T.; Neumark, D. M.; Rohlfing, C. M. J. Chem. Phys. 1997, 106, 10087.
-
(1997)
J. Chem. Phys
, vol.106
, pp. 10087
-
-
Osborn, D.L.1
Mordaunt, D.H.2
Choi, H.3
Bise, R.T.4
Neumark, D.M.5
Rohlfing, C.M.6
-
29
-
-
11644262462
-
-
Clifford, E. P.; Wenthold, P. C.; Lineberger, W. C.; Petersson, G. A.; Broadus, K. M.; Kass, S. R.; Kato, S. J.; DePuy, C. H.; Bierbaum, V. M.; Ellison, G. B. J. Phys. Chem. A 1998, 102, 7100.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7100
-
-
Clifford, E.P.1
Wenthold, P.C.2
Lineberger, W.C.3
Petersson, G.A.4
Broadus, K.M.5
Kass, S.R.6
Kato, S.J.7
DePuy, C.H.8
Bierbaum, V.M.9
Ellison, G.B.10
-
30
-
-
0000109748
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
-
(1997)
J. Chem. Phys
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
32
-
-
0000870660
-
-
Choi, H.; Mordaunt, D. H.; Bise, R. T.; Taylor, T. R.; Neumark, D. M. J. Chem. Phys. 1998, 108, 4070.
-
(1998)
J. Chem. Phys
, vol.108
, pp. 4070
-
-
Choi, H.1
Mordaunt, D.H.2
Bise, R.T.3
Taylor, T.R.4
Neumark, D.M.5
-
35
-
-
0000774714
-
-
Moskaleva, L. V.; Xia, W. S.; Lin, M. C. Chem. Phys. Lett. 2000, 331, 269.
-
(2000)
Chem. Phys. Lett
, vol.331
, pp. 269
-
-
Moskaleva, L.V.1
Xia, W.S.2
Lin, M.C.3
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