-
2
-
-
0000499845
-
-
For recent reviews see: (a) Schröder, D.; Schwarz, H. Angew. Chem. 1995, 107, 2126; Angew. Chem., Int. Ed. Engl. 1995, 34, 1973. (b) Eller, K.; Schwarz, H. Chem. Rev. 1991, 91, 1121. (c) Freiser, B. S. Acc. Chem. Res. 1994, 27, 353.
-
(1995)
Angew. Chem.
, vol.107
, pp. 2126
-
-
Schröder, D.1
Schwarz, H.2
-
3
-
-
33748243123
-
-
For recent reviews see: (a) Schröder, D.; Schwarz, H. Angew. Chem. 1995, 107, 2126; Angew. Chem., Int. Ed. Engl. 1995, 34, 1973. (b) Eller, K.; Schwarz, H. Chem. Rev. 1991, 91, 1121. (c) Freiser, B. S. Acc. Chem. Res. 1994, 27, 353.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 1973
-
-
-
4
-
-
0001454068
-
-
For recent reviews see: (a) Schröder, D.; Schwarz, H. Angew. Chem. 1995, 107, 2126; Angew. Chem., Int. Ed. Engl. 1995, 34, 1973. (b) Eller, K.; Schwarz, H. Chem. Rev. 1991, 91, 1121. (c) Freiser, B. S. Acc. Chem. Res. 1994, 27, 353.
-
(1991)
Chem. Rev.
, vol.91
, pp. 1121
-
-
Eller, K.1
Schwarz, H.2
-
5
-
-
0001248001
-
-
For recent reviews see: (a) Schröder, D.; Schwarz, H. Angew. Chem. 1995, 107, 2126; Angew. Chem., Int. Ed. Engl. 1995, 34, 1973. (b) Eller, K.; Schwarz, H. Chem. Rev. 1991, 91, 1121. (c) Freiser, B. S. Acc. Chem. Res. 1994, 27, 353.
-
(1994)
Acc. Chem. Res.
, vol.27
, pp. 353
-
-
Freiser, B.S.1
-
6
-
-
33745181247
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 4931
-
-
Holthausen, M.C.1
Heinemann, C.2
Cornehl, H.H.3
Koch, W.4
Schwarz, H.5
-
7
-
-
0000840558
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 245
-
-
Holthausen, M.C.1
Mohr, M.2
Koch, W.3
-
8
-
-
0001082068
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 4642
-
-
Heinemann, C.1
Schwarz, H.2
Koch, W.3
Dyall, K.G.4
-
9
-
-
0001444755
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
Chem. Phys. Lett.
, vol.245
, pp. 150
-
-
Ricca, A.1
Bauschlicher Jr., C.W.2
-
10
-
-
21944454332
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
Theor. Chim. Acta
, vol.92
, pp. 123
-
-
Ricca, A.1
Bauschlicher Jr., C.W.2
-
11
-
-
0000993764
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5922
-
-
Ricca, A.1
Bauschlicher Jr., C.W.2
-
12
-
-
0001555202
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
Chem. Phys. Lett.
, vol.233
, pp. 129
-
-
Barone, V.1
-
13
-
-
0000178914
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 11659
-
-
Barone, V.1
-
14
-
-
4244198419
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1995)
Chem. Phys. Lett.
, vol.246
, pp. 463
-
-
Adamo, C.1
Lelj, F.2
-
15
-
-
33751129536
-
-
See, e.g.: (a) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931. (b) Holthausen, M. C.; Mohr, M.; Koch, W. Chem. Phys. Lett. 1995, 240, 245. (c) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642. (d) Ricca, A.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1995, 245, 150. (e) Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123. (f) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 5922. (g) Barone, V. Chem. Phys. Lett. 1995, 233, 129. (h) Barone, V. J. Phys. Chem. 1995, 99, 11659. Adamo, C.; Lelj, F. Chem. Phys. Lett. 1995, 246, 463. (j) Barone, V; Adamo, C. J. Phys. Chem. 1996, 100, 2094.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2094
-
-
Barone, V.1
Adamo, C.2
-
16
-
-
0000225160
-
-
(a) Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. Angew. Chem. 1995, 107, 2430; Angew. Chem., Int. Ed. Engl. 1995, 34, 2282. (b) J. Phys. Chem. 1996, 100, 6236.
-
(1995)
Angew. Chem.
, vol.107
, pp. 2430
-
-
Holthausen, M.C.1
Fiedler, A.2
Schwarz, H.3
Koch, W.4
-
17
-
-
33748863535
-
-
(a) Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. Angew. Chem. 1995, 107, 2430; Angew. Chem., Int. Ed. Engl. 1995, 34, 2282. (b) J. Phys. Chem. 1996, 100, 6236.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 2282
-
-
-
18
-
-
0030123831
-
-
(a) Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. Angew. Chem. 1995, 107, 2430; Angew. Chem., Int. Ed. Engl. 1995, 34, 2282. (b) J. Phys. Chem. 1996, 100, 6236.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6236
-
-
-
19
-
-
0000189651
-
-
(a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Ibid. 1993, 98, 1372.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
20
-
-
34250817103
-
-
(a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Ibid. 1993, 98, 1372.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
-
21
-
-
33751157732
-
-
(b) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. 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, C.F.3
Frisch, M.J.4
-
22
-
-
0004133516
-
-
GAUSSIAN Inc.: Pittsburgh, PA
-
GAUSSIAN92/DFT Rev. F.2: Frisch, M. J.; Trucks, G. W.; Schlegel, H. W.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A.; GAUSSIAN Inc.: Pittsburgh, PA, 1992.
-
(1992)
GAUSSIAN92/DFT Rev. F.2
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.W.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzales, C.15
Martin, R.L.16
Fox, D.J.17
DeFrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
23
-
-
0003568278
-
-
Schaefer, H. F., III, Ed.; Plenum Press: New York
-
Dunning, T. H.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. II.
-
(1977)
Modern Theoretical Chemistry
, vol.2
-
-
Dunning, T.H.1
Hay, P.J.2
-
26
-
-
0000753626
-
-
It is well-known that spin contamination is less problematic in unrestricted Kohn - Sham determinants: Baker. J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
-
(1993)
Chem. Phys. Lett.
, vol.216
, pp. 380
-
-
Baker, J.1
Scheiner, A.2
Andzelm, J.3
-
27
-
-
0001610389
-
-
Johnson, B. G.; Frisch, M.; Chem. Phys. Lett. 1993, 216, 133. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 220, 377. Johnson, B. G. In Modern Density Functional Theory: A Tool for Chemistry; Seminario, J. M., Politzer, P.; Eds.; Elsevier: New York, 1995.
-
(1993)
Chem. Phys. Lett.
, vol.216
, pp. 133
-
-
Johnson, B.G.1
Frisch, M.2
-
28
-
-
0000182259
-
-
Johnson, B. G.; Frisch, M.; Chem. Phys. Lett. 1993, 216, 133. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 220, 377. Johnson, B. G. In Modern Density Functional Theory: A Tool for Chemistry; Seminario, J. M., Politzer, P.; Eds.; Elsevier: New York, 1995.
-
(1994)
Chem. Phys. Lett.
, vol.220
, pp. 377
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
29
-
-
0001610389
-
-
Seminario, J. M., Politzer, P.; Eds.; Elsevier: New York
-
Johnson, B. G.; Frisch, M.; Chem. Phys. Lett. 1993, 216, 133. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 220, 377. Johnson, B. G. In Modern Density Functional Theory: A Tool for Chemistry; Seminario, J. M., Politzer, P.; Eds.; Elsevier: New York, 1995.
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry
-
-
Johnson, B.G.1
-
30
-
-
0003981415
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
-
For recent reviews, see: Bartlett, R. J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1994; Vol. 5. Bartlett, R. J. In Modern Electronic Structure Theory; Yarkony, D. R.; Ed.; World Scientific: Singapore, 1995; Part II.
-
(1994)
Reviews in Computational Chemistry
, vol.5
-
-
Bartlett, R.J.1
-
31
-
-
10344226444
-
-
Yarkony, D. R.; Ed.; World Scientific: Singapore
-
For recent reviews, see: Bartlett, R. J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1994; Vol. 5. Bartlett, R. J. In Modern Electronic Structure Theory; Yarkony, D. R.; Ed.; World Scientific: Singapore, 1995; Part II.
-
(1995)
Modern Electronic Structure Theory
, Issue.2 PART
-
-
Bartlett, R.J.1
-
33
-
-
0000475818
-
-
Blomberg, M. R. A.; Siegbahn, P. E. M.; Lee, T. L.; Rendell, A. P.; Rice, J. E. J. Chem. Phys. 1991, 95, 5898.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 5898
-
-
Blomberg, M.R.A.1
Siegbahn, P.E.M.2
Lee, T.L.3
Rendell, A.P.4
Rice, J.E.5
-
35
-
-
0003392735
-
-
Natl. Bur. Stand. (U.S.), Circ. 467: Washington, DC
-
j-averaged value calculated from the following: Moore, C. E. Atomic energy level. Natl. Bur. Stand. (U.S.), Circ. 467: Washington, DC, 1949.
-
(1949)
Atomic Energy Level
-
-
Moore, C.E.1
-
36
-
-
0004251925
-
-
Freiser, B. S., Ed., submitted for publication
-
Armentrout, P. B.; Kickel, B. L. In Organometallic Ion Chemistry; Freiser, B. S., Ed., submitted for publication.
-
Organometallic Ion Chemistry
-
-
Armentrout, P.B.1
Kickel, B.L.2
-
37
-
-
0000269815
-
-
Kemper, P. R.; Bushnell, J. E.; van Koppen, P. A. M.; Bowers, M. T. J. Phys. Chem. 1993, 97, 1810.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 1810
-
-
Kemper, P.R.1
Bushnell, J.E.2
Van Koppen, P.A.M.3
Bowers, M.T.4
-
38
-
-
10344260456
-
-
note
-
2) is slightly deteriorated.
-
-
-
-
40
-
-
10344220819
-
-
note
-
4 no such conversion is necessary in the present system. All processes described here occur on the triplet surface.
-
-
-
-
41
-
-
0000404527
-
-
Rosi, M.; Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H. J. Phys. Chem. 1990, 94, 8656.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8656
-
-
Rosi, M.1
Bauschlicher Jr., C.W.2
Langhoff, S.R.3
Partridge, H.4
-
42
-
-
4043174332
-
-
Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. J. Phys. Chem. 1993, 97, 5238.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 5238
-
-
Perry, J.K.1
Ohanessian, G.2
Goddard III, W.A.3
-
43
-
-
0011503560
-
-
2v symmetry if only intermediate levels of electron correlation are employed: Perry, J. K.; Goddard, W. A., III; Ohanessian, G. J. Chem. Phys. 1992, 97, 7560. Such problems did not occur in the present B3LYP calculations.
-
(1992)
Chem. Phys.
, vol.97
, pp. 7560
-
-
Perry, J.K.1
Goddard III, W.A.2
Ohanessian, G.J.3
-
45
-
-
33847085790
-
-
(b) Goddard, R. J.; Hoffmann, R.; Jemmis, E. D. J. Am. Chem. Soc. 1980, 102, 7667.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 7667
-
-
Goddard, R.J.1
Hoffmann, R.2
Jemmis, E.D.3
-
48
-
-
0030593383
-
-
Hendrickx, M.; Ceulemans, M.; Vanquickenborn, L. Chem. Phys. Lett. 1996, 257, 8.
-
(1996)
Chem. Phys. Lett.
, vol.257
, pp. 8
-
-
Hendrickx, M.1
Ceulemans, M.2
Vanquickenborn, L.3
-
49
-
-
0000045537
-
-
For details of the IRC approach, see: (a) Gonzales, C.; Schlegel, H. B. J. Phys. Chem. 1989, 90, 2154. (b) Fukui, K. J. Phys. Chem. 1970, 74, 4161.
-
(1989)
J. Phys. Chem.
, vol.90
, pp. 2154
-
-
Gonzales, C.1
Schlegel, H.B.2
-
50
-
-
0004465903
-
-
For details of the IRC approach, see: (a) Gonzales, C.; Schlegel, H. B. J. Phys. Chem. 1989, 90, 2154. (b) Fukui, K. J. Phys. Chem. 1970, 74, 4161.
-
(1970)
J. Phys. Chem.
, vol.74
, pp. 4161
-
-
Fukui, K.1
-
51
-
-
0000713475
-
-
van Koppen, P. A. M.; Bowers, M. T.; Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 3780.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 3780
-
-
Van Koppen, P.A.M.1
Bowers, M.T.2
Fisher, E.R.3
Armentrout, P.B.4
-
52
-
-
0001179120
-
-
(a) Carpenter, C. J.; van Koppen, P. A. M.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 10976.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 10976
-
-
Carpenter, C.J.1
Van Koppen, P.A.M.2
Bowers, M.T.3
-
53
-
-
0000198899
-
-
(b) van Koppen, P. A. M.; Brobelt-Lustig, J.; Bowers, M. T.; Dearden, D. V.; Beauchamp, J. L.; Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1991, 113, 2359.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 2359
-
-
Van Koppen, P.A.M.1
Brobelt-Lustig, J.2
Bowers, M.T.3
Dearden, D.V.4
Beauchamp, J.L.5
Fisher, E.R.6
Armentrout, P.B.7
-
54
-
-
0000229731
-
-
Bauschlicher, C. W., Jr.; Partridge, H.; Langhoff, S. R. J. Phys. Chem. 1992, 96, 2475.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 2475
-
-
Bauschlicher Jr., C.W.1
Partridge, H.2
Langhoff, S.R.3
-
56
-
-
0000005510
-
-
(b) Musaev, D. G.; Morokuma, K.; Koga, N.; Nguyen, K. A.; Gordon, M. S.; Cundari, T. R. J. Phys. Chem. 1993, 97, 11435.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11435
-
-
Musaev, D.G.1
Morokuma, K.2
Koga, N.3
Nguyen, K.A.4
Gordon, M.S.5
Cundari, T.R.6
-
57
-
-
10344223270
-
-
Manuscript in preparation
-
+ PES is beyond the scope of the present work and will be published in due course (Holthausen, M. C.; Dargel, T. K.; Koch, W. Manuscript in preparation).
-
-
-
Holthausen, M.C.1
Dargel, T.K.2
Koch, W.3
-
58
-
-
10344221881
-
-
note
-
3F atomic ground state by about 1.4 eV and most probably does not play a role under thermal conditions, curve crossing processes may take place at such elevated energies and may contribute significantly to the kinetic behavior of the system under study. A prerequisite for investigations along these lines would be the availability of algorithms capable of geometry optimizations/energy minimizations at the seam of crossing between ground and excited state PES at the applied level of theory. At present, no such code is available to us and thus we are restricted to the investigation of minimum energy reaction pathways, which occur on a single PES.
-
-
-
-
59
-
-
0011083499
-
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
61
-
-
33845471441
-
-
Mandich, M. L.; Halle, L. F.; Beauchamp, J. L. J. Am. Chem. Soc. 1984, 106, 4403.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 4403
-
-
Mandich, M.L.1
Halle, L.F.2
Beauchamp, J.L.3
-
63
-
-
0011860789
-
-
(a) Bushnell, J. E.; Kemper, P. R.; Maitre, P.; Bowers, M. T. J Am. Chem. Soc. 1994, 116, 9710.
-
(1994)
J Am. Chem. Soc.
, vol.116
, pp. 9710
-
-
Bushnell, J.E.1
Kemper, P.R.2
Maitre, P.3
Bowers, M.T.4
-
67
-
-
0000496366
-
-
(a) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 424
-
-
Blomberg, M.R.A.1
Siegbahn, P.E.M.2
Nagashima, U.3
Wennerberg, J.4
-
68
-
-
0020802596
-
-
(b) Blomberg, M. R. A.; Brandemark, U.; Siegbahn, P. E M. Ibid. 1983, 105, 5557.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 5557
-
-
Blomberg, M.R.A.1
Brandemark, U.2
Siegbahn, P.E.M.3
-
72
-
-
0003548222
-
-
Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A.; Eds.; VCH: New York
-
-1. See, e.g.: Armentrout, P. B. In Selective Hydrocarbon Activation; Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A.; Eds.; VCH: New York: 1990.
-
(1990)
Selective Hydrocarbon Activation
-
-
Armentrout, P.B.1
-
73
-
-
10344228536
-
-
Personal communication
-
Perry, J. K. Personal communication.
-
-
-
Perry, J.K.1
-
74
-
-
0003418036
-
-
Yarkony, D. R., Ed.; World Scientific: Singapore
-
See, e.g.: Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995.
-
(1995)
Modern Electronic Structure Theory
-
-
Bauschlicher Jr., C.W.1
Langhoff, S.R.2
Partridge, H.3
-
76
-
-
33845184293
-
-
Georgiadis, R.; Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1989, 111, 4251.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 4251
-
-
Georgiadis, R.1
Fisher, E.R.2
Armentrout, P.B.3
-
78
-
-
0000912665
-
-
Bauschlicher, C. W., Jr.; Partridge, H.; Sheehy. J. A.; Langhoff, S. R.; Rosi, M. J. Phys. Chem. 1992, 96, 6969.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 6969
-
-
Bauschlicher Jr., C.W.1
Partridge, H.2
Sheehy, J.A.3
Langhoff, S.R.4
Rosi, M.5
-
79
-
-
0000463330
-
-
Petterson, L. G. M.; Bauschlicher, C. W., Jr.; Langhoff, S. R. J. Chem. Phys. 1987, 87, 481.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 481
-
-
Petterson, L.G.M.1
Bauschlicher Jr., C.W.2
Langhoff, S.R.3
-
80
-
-
33845375181
-
-
(a) Schilling, J. B.; Goddard, W. A., III; Beauchamp, J. L. J. Am. Chem. Soc. 1986, 108, 582;
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 582
-
-
Schilling, J.B.1
Goddard III, W.A.2
Beauchamp, J.L.3
-
81
-
-
33845282396
-
-
(b) Schilling, J. B.; Goddard, W. A., III; Beauchamp, J. L. J. Phys. Chem. 1987, 91, 5616.
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 5616
-
-
Schilling, J.B.1
Goddard III, W.A.2
Beauchamp, J.L.3
-
82
-
-
0039025544
-
-
Anglada, J.; Bruna, P. J.; Grein, F. J. Chem. Phys. 1990, 92, 6732.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 6732
-
-
Anglada, J.1
Bruna, P.J.2
Grein, F.3
-
83
-
-
36549099730
-
-
Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H.; Barnes, L. A. J. Chem. Phys. 1989, 91, 2399.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 2399
-
-
Bauschlicher Jr., C.W.1
Langhoff, S.R.2
Partridge, H.3
Barnes, L.A.4
-
86
-
-
0000110601
-
-
Sodupe, M.; Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H. J. Phys. Chem. 1992, 96, 2118.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 2118
-
-
Sodupe, M.1
Bauschlicher Jr., C.W.2
Langhoff, S.R.3
Partridge, H.4
-
87
-
-
0001998551
-
-
Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Ref. Data, Suppl. 1988, 17, 1.
-
(1988)
J. Phys. Ref. Data, Suppl.
, vol.17
, pp. 1
-
-
Lias, S.G.1
Bartmess, J.E.2
Liebman, J.F.3
Holmes, J.L.4
Levin, R.D.5
Mallard, W.G.6
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