-
1
-
-
4043168548
-
-
Jackson, W. M.; Anex, D. S.; Continetti, R. E.; Lee, Y. T. J. Chem. Phys. 1991, 95, 7327.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 7327
-
-
Jackson, W.M.1
Anex, D.S.2
Continetti, R.E.3
Lee, Y.T.4
-
2
-
-
0000261304
-
-
Song, X.; Bao, Y.; Urdahl, R. S.; Gosine, J. N.; Jackson, W. M. Chem. Phys. Lett. 1994, 217, 216.
-
(1994)
Chem. Phys. Lett.
, vol.217
, pp. 216
-
-
Song, X.1
Bao, Y.2
Urdahl, R.S.3
Gosine, J.N.4
Jackson, W.M.5
-
3
-
-
0011575765
-
-
Newburn, R. L., Ed.; Kluwer Academic Publishers: Amsterdam
-
Jackson, W. M. In Comets in the Post-Halley Era; Newburn, R. L., Ed.; Kluwer Academic Publishers: Amsterdam, 1991; Vol. 1, p 313.
-
(1991)
Comets in the Post-halley Era
, vol.1
, pp. 313
-
-
Jackson, W.M.1
-
9
-
-
4043167128
-
-
Wilkening, L. L., Ed.; University of Arizona: Tempe, AZ
-
Jackson, W. M. In Laboratory studies of photochemical and spectroscopic phenomena related to comets, Wilkening, L. L., Ed.; University of Arizona: Tempe, AZ, 1982; p 480.
-
(1982)
Laboratory Studies of Photochemical and Spectroscopic Phenomena Related to Comets
, pp. 480
-
-
Jackson, W.M.1
-
10
-
-
33845377199
-
-
Honjou, N.; Pacansky, J.; Yoshimine, M. J. Am. Chem. Soc. 1985, 107, 5322.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 5322
-
-
Honjou, N.1
Pacansky, J.2
Yoshimine, M.3
-
11
-
-
0000899668
-
-
Yoshimine, M.; Pacansky, J.; Honjou, N. J. Am. Chem. Soc. 1989, 111, 2785.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 2785
-
-
Yoshimine, M.1
Pacansky, J.2
Honjou, N.3
-
12
-
-
0000957361
-
-
Yoshimine, M.; Pacansky, J.; Honjou, N. J. Am. Chem. Soc. 1989, 111, 4198.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 4198
-
-
Yoshimine, M.1
Pacansky, J.2
Honjou, N.3
-
13
-
-
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
-
16
-
-
0006439278
-
-
(c) Lathan, W. A.; Radom, L.; Hariharan, P. C.; Hehre, W. J.; Pople, J. A. Top. Curr. Chem. 1973, 40, 1.
-
(1973)
Top. Curr. Chem.
, vol.40
, pp. 1
-
-
Lathan, W.A.1
Radom, L.2
Hariharan, P.C.3
Hehre, W.J.4
Pople, J.A.5
-
17
-
-
0344286821
-
-
(d) Hehre, W. J.; Pople, J. A.; Lathan, W. A.; Radom, L.; Wasserman, E.; Wasserman, Z. R. J. Am. Chem. Soc. 1976, 98, 4378.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 4378
-
-
Hehre, W.J.1
Pople, J.A.2
Lathan, W.A.3
Radom, L.4
Wasserman, E.5
Wasserman, Z.R.6
-
21
-
-
26444602185
-
-
(h) Kenney, J. W.; Simons, J.; Purvis, G. D.; Bartlett, R. J. J. Am. Chem. Soc. 1978, 100, 6930.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 6930
-
-
Kenney, J.W.1
Simons, J.2
Purvis, G.D.3
Bartlett, R.J.4
-
22
-
-
0018457346
-
-
(i) Dykstra, C. E.; Parsons, C. A.; Oates, C. L. J. Am. Chem. Soc. 1979, 101, 1962.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 1962
-
-
Dykstra, C.E.1
Parsons, C.A.2
Oates, C.L.3
-
23
-
-
3042613295
-
-
(j) Shepard, R.; Banerjee, A.; Simons, J. J. Am. Chem. Soc. 1979, 101, 6174.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 6174
-
-
Shepard, R.1
Banerjee, A.2
Simons, J.3
-
24
-
-
84914603074
-
-
(k) Kühnel, W.; Gey, E.; Spangenberg, H.-J. Z. Phys. Chem., Leipzig 1982, 263, 641.
-
(1982)
Z. Phys. Chem., Leipzig
, vol.263
, pp. 641
-
-
Kühnel, W.1
Gey, E.2
Spangenberg, H.-J.3
-
25
-
-
0003252480
-
-
(l) Lee, T. J.; Bunge, A.; Schaefer, H. F., III J. Am. Chem. Soc. 1985, 107, 137.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 137
-
-
Lee, T.J.1
Bunge, A.2
Schaefer III, H.F.3
-
27
-
-
1942540546
-
-
(n) Maier, G.; Reisenauer, H. P.; Schwab, W.; Carsky, P.; Hess, B. A., Jr.; Schaad, L. J. J. Am. Chem. Soc. 1987, 109, 5183.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 5183
-
-
Maier, G.1
Reisenauer, H.P.2
Schwab, W.3
Carsky, P.4
Hess Jr., B.A.5
Schaad, L.J.6
-
29
-
-
0002050024
-
-
(p) Bofill, J. M.; Farras, J.; Olivella, S.; Sole, A.; Vilarrasa, J. J. Am. Chem. Soc. 1988, 110, 1694.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 1694
-
-
Bofill, J.M.1
Farras, J.2
Olivella, S.3
Sole, A.4
Vilarrasa, J.5
-
31
-
-
0000555581
-
-
(r) Maier, G.; Reisenauer, H. P.; Schwab, W.; Carsky, P.; Spirko, V.; Hess, B. A., Jr.; Schaad, L. J. J. Chem. Phys. 1989, 91, 4763.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 4763
-
-
Maier, G.1
Reisenauer, H.P.2
Schwab, W.3
Carsky, P.4
Spirko, V.5
Hess Jr., B.A.6
Schaad, L.J.7
-
32
-
-
0006524319
-
-
(s) Carsky, P.; Spirko, V.; Hess, B. A., Jr.; Schaad, L. J. J. Phys. Chem. 1990, 94, 5493.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5493
-
-
Carsky, P.1
Spirko, V.2
Hess Jr., B.A.3
Schaad, L.J.4
-
34
-
-
0000652683
-
-
(u) Jonas, V.; Böhme, M.; Frenking, G. J. Phys. Chem. 1992, 96, 1640.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 1640
-
-
Jonas, V.1
Böhme, M.2
Frenking, G.3
-
35
-
-
36449005123
-
-
(v) Gottlieb, C. A.; Killian, T. C.; Thaddeus, P.; Botschwina, P.; Flügge, J.; Oswald M. J. Chem. Phys. 1993, 98, 4478.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 4478
-
-
Gottlieb, C.A.1
Killian, T.C.2
Thaddeus, P.3
Botschwina, P.4
Flügge, J.5
Oswald, M.6
-
37
-
-
33746808448
-
-
(x) Botschwina, P.; Horn, M.; Flügge, J.; Seeger, S. J. Chem. Soc., Faraday Trans. 1993, 89, 2219.
-
(1993)
J. Chem. Soc., Faraday Trans.
, vol.89
, pp. 2219
-
-
Botschwina, P.1
Horn, M.2
Flügge, J.3
Seeger, S.4
-
39
-
-
84889205206
-
-
(a) Honjou, N.; Yoshimine, M.; Pacansky, J. J. Phys. Chem. 1987, 97, 4455.
-
(1987)
J. Phys. Chem.
, vol.97
, pp. 4455
-
-
Honjou, N.1
Yoshimine, M.2
Pacansky, J.3
-
40
-
-
0001208262
-
-
(b) Collin, G. J.; Deslauriers, H.; De Maré, G. R.; Poirier, R. D. J. Phys. Chem. 1990, 94, 134.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 134
-
-
Collin, G.J.1
Deslauriers, H.2
De Maré, G.R.3
Poirier, R.D.4
-
43
-
-
0031552918
-
-
Jackson, W. M.; Mebel, A. M.; Lin, S. H.; Lee, Y. T. J. Phys. Chem. A 1997, 101, 6638.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 6638
-
-
Jackson, W.M.1
Mebel, A.M.2
Lin, S.H.3
Lee, Y.T.4
-
44
-
-
0030850080
-
-
Seburg, R. A.; Patterson, J. F.; Stanton, J. F.; McMahon, R. J. J. Am. Chem. Soc. 1997, 119, 5847.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5847
-
-
Seburg, R.A.1
Patterson, J.F.2
Stanton, J.F.3
McMahon, R.J.4
-
45
-
-
0031055495
-
-
Stanton, J. F.; DePinto, J. T.; Seburg, R. A.; Hodges, J. A.; McMahon, R. J. J. Am. Chem. Soc. 1997, 119, 429.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 429
-
-
Stanton, J.F.1
DePinto, J.T.2
Seburg, R.A.3
Hodges, J.A.4
McMahon, R.J.5
-
49
-
-
0345491105
-
-
(d) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B 37, 785.
-
(1988)
Phys. Rev.
, vol.B 37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
50
-
-
84873055189
-
-
Wiley: New York
-
For the description of the ab initio methods and the basis sets of the 6-311G(d,p) type see: Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.4
-
52
-
-
36549098398
-
-
(b) Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F., III J. Chem. Phys. 1988, 89, 7382.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 7382
-
-
Scuseria, G.E.1
Janssen, C.L.2
Schaefer III, H.F.3
-
54
-
-
0011682081
-
-
(d) 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
-
58
-
-
33751155672
-
-
(b) Mebel, A. M.; Morokuma, K.; Lin, M. C.; Melius, C. F. J. Phys. Chem. 1995, 99, 1900.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 1900
-
-
Mebel, A.M.1
Morokuma, K.2
Lin, M.C.3
Melius, C.F.4
-
59
-
-
0346632288
-
-
(c) Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 3440.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 3440
-
-
Mebel, A.M.1
Morokuma, K.2
Lin, M.C.3
-
60
-
-
0005675545
-
-
The program uses the HONDO 8.4 package by M. Dupuis
-
Some details of the algorithm for the MSX search have been described in: Dunn, K.; Morokuma, K. J. Chem. Phys. 1995, 102, 4904. The program uses the HONDO 8.4 package by M. Dupuis.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 4904
-
-
Dunn, K.1
Morokuma, K.2
-
63
-
-
0000703066
-
-
Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 135
-
-
Foresman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
-
66
-
-
0042106817
-
-
Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291.
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 291
-
-
Widmark, P.-O.1
Malmqvist, P.-Å.2
Roos, B.O.3
-
67
-
-
0004705927
-
-
Serrano-Andres, L.; Merchan, M.; Nebot-Gil, I.; Lindh, R.; Roos, B. O. J. Chem. Phys. 1993, 98, 3151.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 3151
-
-
Serrano-Andres, L.1
Merchan, M.2
Nebot-Gil, I.3
Lindh, R.4
Roos, B.O.5
-
69
-
-
84889203871
-
-
note
-
MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh.
-
-
-
-
70
-
-
0010922186
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94, Revision D.4
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
71
-
-
0004040381
-
-
University of Florida, USA
-
Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES-II, University of Florida, USA.
-
ACES-II
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
74
-
-
0000795929
-
-
(a) Peric, M.; Buenker, R.; Peyerimhoff, S. D. Mol. Phys. 1984, 53, 1177.
-
(1984)
Mol. Phys.
, vol.53
, pp. 1177
-
-
Peric, M.1
Buenker, R.2
Peyerimhoff, S.D.3
-
75
-
-
0041625161
-
-
(b) Peric, M.; Peyerimhoff, S. D.; Buenker, R. Mol. Phys. 1987, 62, 1339.
-
(1987)
Mol. Phys.
, vol.62
, pp. 1339
-
-
Peric, M.1
Peyerimhoff, S.D.2
Buenker, R.3
-
76
-
-
0030573123
-
-
Cui, Q.; Morokuma, K.; Stanton, J. F. Chem. Phys. Lett. 1996, 263, 46.
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 46
-
-
Cui, Q.1
Morokuma, K.2
Stanton, J.F.3
-
77
-
-
0000849232
-
-
Robinson, M. S.; Polak, M. L.; Bierbaum, V. M.; DePuy, C. H.; Lineberger, W. C. J. Am. Chem. Soc. 1995, 117, 6766.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 6766
-
-
Robinson, M.S.1
Polak, M.L.2
Bierbaum, V.M.3
Depuy, C.H.4
Lineberger, W.C.5
-
80
-
-
11944271464
-
-
(b) Ervin, K. M.; Gronert, S.; Barlow, S. E.; Gilles, M. K.; Harrison, A. G.; Bierbaum, V. M.; DePuy, C. H.; Lineberger, W. C.; Ellison, G. B. J. Am. Chem. Soc. 1990, 112, 5750.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 5750
-
-
Ervin, K.M.1
Gronert, S.2
Barlow, S.E.3
Gilles, M.K.4
Harrison, A.G.5
Bierbaum, V.M.6
DePuy, C.H.7
Lineberger, W.C.8
Ellison, G.B.9
-
81
-
-
36549101574
-
-
(c) Baldwin, D. P.; Buntine, M. A.; Chandler, D. W. J. Chem. Phys. 1990, 93, 6578.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 6578
-
-
Baldwin, D.P.1
Buntine, M.A.2
Chandler, D.W.3
-
84
-
-
84889231106
-
-
note
-
3v symmetry at the B3LYP and MP2 levels, are close.
-
-
-
-
85
-
-
0001851915
-
-
Clauberg, H.; Minsek, D. W.; Chen, P. J. Am. Chem. Soc. 1992, 114, 99.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 99
-
-
Clauberg, H.1
Minsek, D.W.2
Chen, P.3
-
86
-
-
0000171684
-
-
Kiefer, J. H.; Mudipalli, P. S.; Sidhu, S. S.; Kern, R. D.; Jursic, B. S.; Xie, K.; Chen, H. J. Phys. Chem. A 1997, 101, 4057.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 4057
-
-
Kiefer, J.H.1
Mudipalli, P.S.2
Sidhu, S.S.3
Kern, R.D.4
Jursic, B.S.5
Xie, K.6
Chen, H.7
-
87
-
-
21444448814
-
-
Fahr, A.; Hassanzadeh, P.; Laszlo, B.; Huie, R. E. Chem. Phys. 1997, 215, 59.
-
(1997)
Chem. Phys.
, vol.215
, pp. 59
-
-
Fahr, A.1
Hassanzadeh, P.2
Laszlo, B.3
Huie, R.E.4
-
88
-
-
0000215083
-
-
Montgomery, J. A., Jr.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1994, 101, 5900.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 5900
-
-
Montgomery Jr., J.A.1
Ochterski, J.W.2
Petersson, G.A.3
-
89
-
-
0029806792
-
-
(a) Kaiser, R. I.; Ochsenfeld, C.; Head-Gordon, M.; Lee, Y. T.; Suits, A. G. Science 1996, 274, 1508.
-
(1996)
Science
, vol.274
, pp. 1508
-
-
Kaiser, R.I.1
Ochsenfeld, C.2
Head-Gordon, M.3
Lee, Y.T.4
Suits, A.G.5
-
90
-
-
0008827511
-
-
(b) Kaiser, R. I.; Ochsenfeld, C.; Head-Gordon, M.; Lee, Y. T.; Suits, A. G. J. Chem. Phys. 1997, 106, 1729.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1729
-
-
Kaiser, R.I.1
Ochsenfeld, C.2
Head-Gordon, M.3
Lee, Y.T.4
Suits, A.G.5
-
91
-
-
0001527175
-
-
(c) Ochsenfeld, C.; Kaiser, R. I.; Lee, Y. T.; Suits, A. G.; Head-Gordon, M. J. Chem. Phys. 1997, 106, 4141.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4141
-
-
Ochsenfeld, C.1
Kaiser, R.I.2
Lee, Y.T.3
Suits, A.G.4
Head-Gordon, M.5
-
94
-
-
84889197869
-
-
note
-
3B ground state of propargylene and the reaction pathway between them should go through nonsymmetric geometry.
-
-
-
-
95
-
-
0030576460
-
-
(a) Mebel, A. M.; Chen, Y. T.; Lin, S. H. Chem. Phys. Lett. 1996, 258, 53.
-
(1996)
Chem. Phys. Lett.
, vol.258
, pp. 53
-
-
Mebel, A.M.1
Chen, Y.T.2
Lin, S.H.3
-
96
-
-
0030290016
-
-
(b) Mebel, A. M.; Chen, Y. T.; Lin, S. H. J. Chem. Phys. 1996, 105, 9007.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 9007
-
-
Mebel, A.M.1
Chen, Y.T.2
Lin, S.H.3
-
97
-
-
0001436382
-
-
(a) Cromwell, E. F.; Stolow, A.; Vrakking, J. J.; Lee, Y. T. J. Chem. Phys. 1992, 97, 4029.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 4029
-
-
Cromwell, E.F.1
Stolow, A.2
Vrakking, J.J.3
Lee, Y.T.4
-
98
-
-
84889217236
-
-
Private communications
-
(b) Stolow, A. Private communications.
-
-
-
Stolow, A.1
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