-
4
-
-
84964253306
-
-
Miller, J. A.; Pilling, M. J.; Troe, J. Proc. Combust. Inst. 2005, 30, 43-88.
-
(2005)
Proc. Combust. Inst
, vol.30
, pp. 43-88
-
-
Miller, J.A.1
Pilling, M.J.2
Troe, J.3
-
7
-
-
0042204216
-
-
Kaiser, R. I.; Vereecken, L.; Peeters, J.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F., III. Astron. Astrophys. 2003, 406, 385.
-
(2003)
Astron. Astrophys
, vol.406
, pp. 385
-
-
Kaiser, R.I.1
Vereecken, L.2
Peeters, J.3
Bettinger, H.F.4
Schleyer, P.V.R.5
Schaefer III, H.F.6
-
8
-
-
2642525988
-
-
(a) Choi, Y. M.; Park. J.; Lin, M. C. ChemPhysChem, 2004, 5, 661.
-
(2004)
ChemPhysChem
, vol.5
, pp. 661
-
-
Choi, Y.M.1
Park, J.2
Lin, M.C.3
-
9
-
-
0142094147
-
-
(b) Choi, Y. M.; Park, J.; Lin, M. C. /. Phys. Chem. A 2003, 107, 7755.
-
(2003)
Phys. Chem. A
, vol.107
, pp. 7755
-
-
Choi, Y.M.1
Park, J.2
Lin, M.C.3
-
10
-
-
0034250320
-
-
(c) Choi, Y. M.; Xia, W. S.; Park, J.; Lin, M. C. J. Phys. Chem. A 2000, 104, 7030.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 7030
-
-
Choi, Y.M.1
Xia, W.S.2
Park, J.3
Lin, M.C.4
-
11
-
-
0033547484
-
-
(d) Park, J.; Burova, S.; Rodgers, A. S.; Lin, M. C. J. Phys. Chem. A 1999, 103, 9036.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9036
-
-
Park, J.1
Burova, S.2
Rodgers, A.S.3
Lin, M.C.4
-
13
-
-
0033189956
-
-
(f) Park, J.; Gheyas, S.; Lin, M. C. Int. J. Chem. Kinet. 1999, 31, 645.
-
(1999)
Int. J. Chem. Kinet
, vol.31
, pp. 645
-
-
Park, J.1
Gheyas, S.2
Lin, M.C.3
-
14
-
-
0001616494
-
-
(g) Park, J.; Chakraborty, D.; Bhusari, D. M.; Lin, M. C. J. Phys. Chem. A 1999, 103, 4002.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 4002
-
-
Park, J.1
Chakraborty, D.2
Bhusari, D.M.3
Lin, M.C.4
-
20
-
-
33751158248
-
-
(m) Diau, E. W.; Yu, T.; Wagner, M. A. G.; Lin, M. C. J. Phys. Chem. 1994, 95, 4034.
-
(1994)
J. Phys. Chem
, vol.95
, pp. 4034
-
-
Diau, E.W.1
Yu, T.2
Wagner, M.A.G.3
Lin, M.C.4
-
24
-
-
0034677577
-
-
(q) Nam, G.-J.; Xia, W.; Park, J.; Lin, M. C. J. Phys. Chem. A 2000, 104, 1233.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1233
-
-
Nam, G.-J.1
Xia, W.2
Park, J.3
Lin, M.C.4
-
27
-
-
27144495409
-
-
Tokmakov, I. V.; Park, J.; Lin, M. G ChemPhysChem 2005, 6 (10), 2075.
-
(2005)
ChemPhysChem
, vol.6
, Issue.10
, pp. 2075
-
-
Tokmakov, I.V.1
Park, J.2
Lin, M.G.3
-
28
-
-
33746908520
-
-
Park, J.; Nam, G.; Tokmakov, I. V.; Lin, M. C. J. Phys. Chem. A 2006, 110, 8729.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 8729
-
-
Park, J.1
Nam, G.2
Tokmakov, I.V.3
Lin, M.C.4
-
29
-
-
34547715605
-
-
Radicals 1 and 2 have cis-trans isomers, which can easily interchange see ref 14, For the purposes of this study, they are considered indistinguishable
-
Radicals 1 and 2 have cis-trans isomers, which can easily interchange (see ref 14). For the purposes of this study, they are considered indistinguishable.
-
-
-
-
30
-
-
0037139509
-
-
Vereecken, L.; Peeters, J.; Bettinger, H. F.; Kaiser, R. I.; Schleyer, P. v. P.; Schaefer, H. F., III. J. Am. Chem. Soc. 2002, 124, 2781.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 2781
-
-
Vereecken, L.1
Peeters, J.2
Bettinger, H.F.3
Kaiser, R.I.4
Schleyer, P.V.P.5
Schaefer III, H.F.6
-
31
-
-
0036107925
-
-
Vereecken, L.; Bettinger, H. F.; Peeters, J. Phys. Chem. Chem. Phys. 2002, 4, 2019.
-
(2002)
Phys. Chem. Chem. Phys
, vol.4
, pp. 2019
-
-
Vereecken, L.1
Bettinger, H.F.2
Peeters, J.3
-
33
-
-
34547713481
-
-
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. C, 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. C.; 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 C.1; Gaussian, Inc.: Wallingford, CT, 2004.
-
-
-
-
34
-
-
84858106049
-
-
Amos, R. D, Bernhardsson, A, Berning, A, Celani, P, Cooper, D. L, Deegan, M. J. O, Dobbyn, A. J, Eckert, F, Hampel, C, Hetzer, G, Knowles, P. J, Korona, T, Lindh, R, Lloyd, A. W, McNicholas, S. J, Manby, F. R, Meyer, W, Mura, M. E, Nicklass, A, Palmieri, P, Pitzer, R, Rauhut, G, Schütz, M, Schumann, U, Stoll, H, Stone, A. J, Tarroni, R, Thorsteinsson, T, Werner, H.-J, MOLPRO, version 2002.6, University of Birmingham: Birmingham, U.K, 2003
-
Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J, MOLPRO, version 2002.6.; University of Birmingham: Birmingham, U.K., 2003.
-
-
-
-
37
-
-
0345491105
-
-
(c) 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
-
38
-
-
33751157732
-
-
(d) Stephens, P. J.; Devlin, F. J.; Chabalowski, G F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
-
(1994)
J. Phys. Chem
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, G.F.3
Frisch, M.J.4
-
39
-
-
0011682081
-
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
-
(1987)
J. Chem. Phys
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
42
-
-
0001503517
-
-
and references therein
-
Malick, D. K.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1998, 108, 5704 and references therein.
-
(1998)
J. Chem. Phys
, vol.108
, pp. 5704
-
-
Malick, D.K.1
Petersson, G.A.2
Montgomery Jr., J.A.3
-
43
-
-
34547716445
-
-
This procedure is analogous to the IRCMax calculation in Gaussian 03, except here the higher-level single point energy calculations were carried out in MOLPRO 2002
-
This procedure is analogous to the IRCMax calculation in Gaussian 03, except here the higher-level single point energy calculations were carried out in MOLPRO 2002.
-
-
-
-
44
-
-
36449001370
-
-
and references therein
-
(a) Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 1993, 99, 5219-5227 and references therein
-
(1993)
J. Chem. Phys
, vol.99
, pp. 5219-5227
-
-
Knowles, P.J.1
Hampel, C.2
Werner, H.J.3
-
45
-
-
0001361307
-
-
(b) Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 2000, 112, 3106-7.
-
(2000)
J. Chem. Phys
, vol.112
, pp. 3106-3107
-
-
Knowles, P.J.1
Hampel, C.2
Werner, H.J.3
-
46
-
-
36449006622
-
-
(c) Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
-
(1993)
J. Chem. Phys
, vol.98
, pp. 8718
-
-
Watts, J.D.1
Gauss, J.2
Bartlett, R.J.3
-
47
-
-
0003825713
-
-
NIST Standard Reference Database Number 101; Johnson, R. D, III, Ed, National Institute of Standards and Technology: Gaithersburg, MD
-
Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101; Johnson, R. D., III, Ed.; National Institute of Standards and Technology: Gaithersburg, MD, 2003; http://srdata.nist.gov/cccbdb/.
-
(2003)
Computational Chemistry Comparison and Benchmark Database
-
-
-
48
-
-
0242667840
-
-
Saeys, M.; Reyniers, M.-F.; Marin, G. B.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. A 2003, 107, 9147.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9147
-
-
Saeys, M.1
Reyniers, M.-F.2
Marin, G.B.3
Van Speybroeck, V.4
Waroquier, M.5
-
49
-
-
36449008175
-
-
Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
-
(1995)
J. Chem. Phys
, vol.103
, pp. 7414
-
-
Mebel, A.M.1
Morokuma, K.2
Lin, M.C.3
-
50
-
-
0012154673
-
-
G3 theory was first introduced in Curtiss, L. A.; Raghavachari, K.; Redfem, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
-
G3 theory was first introduced in Curtiss, L. A.; Raghavachari, K.; Redfem, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
-
-
-
-
51
-
-
0000543185
-
-
G3//B3LYP and G3X versions using B3LYP-DFT for geometry optimization were proposed later in Baboul, A. G, Curtiss, L. A, Redfern, P. C, Raghavachari, K. J. Chem. Phys. 1999, 110, 7650
-
G3//B3LYP and G3X versions using B3LYP-DFT for geometry optimization were proposed later in Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
-
-
-
-
52
-
-
0035147937
-
-
Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 2001, 114, 108.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 108
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
53
-
-
0011682081
-
-
(a) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 57, 5968.
-
(1987)
J. Chem. Phys
, vol.57
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
55
-
-
26444507215
-
-
(c) Salter, E. A.; Trucks, G. W.; Bartlett, R. J. J. Chem. Phys. 1989, 90, 1752.
-
(1989)
J. Chem. Phys
, vol.90
, pp. 1752
-
-
Salter, E.A.1
Trucks, G.W.2
Bartlett, R.J.3
-
57
-
-
0000649832
-
-
(b) Krishnan, R.; Frisch, M. J.; Pople, J. A. J. Chem. Phys. 1980, 72, 4244.
-
(1980)
J. Chem. Phys
, vol.72
, pp. 4244
-
-
Krishnan, R.1
Frisch, M.J.2
Pople, J.A.3
-
58
-
-
0001319487
-
-
RMP2 is a restricted open-shell MP2 (Gaussian keyword: ROMP2) described in Knowles, P. J.; Andrews, J. S.; Amos, R. D.; Handy, N. C.; Pople, J. A Chem. Phys. Lett. 1991, 186, 130.
-
RMP2 is a restricted open-shell MP2 (Gaussian keyword: ROMP2) described in Knowles, P. J.; Andrews, J. S.; Amos, R. D.; Handy, N. C.; Pople, J. A Chem. Phys. Lett. 1991, 186, 130.
-
-
-
-
59
-
-
0004165224
-
-
3rd ed, Harper and Row: New York
-
Laidler, K. J. Chemical Kinetics, 3rd ed.; Harper and Row: New York, 1987.
-
(1987)
Chemical Kinetics
-
-
Laidler, K.J.1
-
63
-
-
34547715042
-
-
Mokrushin, V, Bedanov, V, Tsang, W, Zachariah, M, Knyazev, V. ChemRate, version 1.19, NIST: Gaithersburg, MD, 2002
-
Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate, version 1.19.; NIST: Gaithersburg, MD, 2002.
-
-
-
-
64
-
-
0001196889
-
-
Tokmakov, I. V.; Park, J.; Gheyas, S.; Lin, M. G J. Phys. Chem. A 1999, 103, 3636.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3636
-
-
Tokmakov, I.V.1
Park, J.2
Gheyas, S.3
Lin, M.G.4
-
66
-
-
33746907036
-
-
Hemelsoet, K.; Moran, D.; Van Speybroeck, V.; Waroquier, M.; Radom, L. J. Phys. Chem. A 2006, 110, 8942.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 8942
-
-
Hemelsoet, K.1
Moran, D.2
Van Speybroeck, V.3
Waroquier, M.4
Radom, L.5
-
67
-
-
0030567908
-
-
Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F., III. J. Phys. Chem. 1996, 100, 16147.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 16147
-
-
Bettinger, H.F.1
Schreiner, P.R.2
Schleyer, P.V.R.3
Schaefer III, H.F.4
-
68
-
-
0028542437
-
-
Yu, T.; Lin, M. C.; Melius, C. F. Int. J. Chem. Kinet. 1994, 26, 1095.
-
(1994)
Int. J. Chem. Kinet
, vol.26
, pp. 1095
-
-
Yu, T.1
Lin, M.C.2
Melius, C.F.3
-
69
-
-
84964292705
-
-
Ismail, Huzeifa.; Park, J.; Wonga, Bryan M.; Green, W. H. Jr.; Lin, M. C. Proc. Combust. Inst. 2005, 30, 1049-1056.
-
Ismail, Huzeifa.; Park, J.; Wonga, Bryan M.; Green, W. H. Jr.; Lin, M. C. Proc. Combust. Inst. 2005, 30, 1049-1056.
-
-
-
-
70
-
-
34547714259
-
-
Nam, G.; Tokmakov, I. V.; Park J.; Lin, M. G Proc. Combust. Inst. 2007, 31, 249-256.
-
(2007)
Proc. Combust. Inst
, vol.31
, pp. 249-256
-
-
Nam, G.1
Tokmakov, I.V.2
Park, J.3
Lin, M.G.4
-
71
-
-
34547707262
-
-
The NIST Chemical Kinetics Database, 17-2Q98, 1998.
-
The NIST Chemical Kinetics Database, 17-2Q98, 1998.
-
-
-
|