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See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1971)
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, pp. 95-99
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Snyder, L.C.1
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111
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36749119369
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See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1977)
J. Chem. Phys.
, vol.66
, pp. 5084-5086
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Cederbaum, L.S.1
Domcke, W.2
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112
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0010681798
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See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1986)
J. Chem. Phys.
, vol.85
, pp. 6513-6523
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Cederbaum, L.S.1
Tarantelli, F.2
Sgamellotti, A.3
Schirmer, J.4
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113
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84926849533
-
-
See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1987)
J. Chem. Phys.
, vol.86
, pp. 2168-2175
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114
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0002814041
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See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1987)
Chem. Phys.
, vol.117
, pp. 73-89
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-
Schwarz, W.H.E.1
Chang, T.C.2
Seeger, U.3
Hwang, K.H.4
-
115
-
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84987102178
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-
See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1987)
Int. J. Quantum Chem.
, vol.31
, pp. 471-487
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-
Backsay, G.B.1
Bryant, G.2
Hush, N.S.3
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116
-
-
0040395100
-
-
See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1982)
Chem. Phys. Lett.
, vol.90
, pp. 291-295
-
-
Newton, M.D.1
-
117
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0038976812
-
-
See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1983)
Chem. Phys. Lett.
, vol.96
, pp. 183-191
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Bénard, M.1
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118
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25544449771
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See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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(1987)
Inorg. Chem.
, vol.26
, pp. 2588-2594
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Granozzi, G.1
Mougenot, P.2
Demuynck3
Bénard, M.4
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119
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25544449523
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-
See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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Chem. Phys. Lett.
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Quelch, G.E.1
Hillier, I.H.2
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120
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0010869857
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See for instance: For the general problem of core electron delocalization and hole states: (a) Snyder, L. C. J. Chem. Phys. 1971, 55, 95-99. (b) Cederbaum, L. S.; Domcke, W. J. Chem. Phys. 1977, 66, 5084-5086. (c) Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A.; Schirmer, J. J. Chem. Phys. 1986, 85, 6513-6523; 1987, 86, 2168-2175. (d) Schwarz, W. H. E.; Chang, T. C.; Seeger, U.; Hwang, K. H. Chem. Phys. 1987, 117, 73-89. (e) Backsay, G. B.; Bryant, G.; Hush, N. S. Int. J. Quantum Chem. 1987, 31, 471-487. For the specific case of transition metal complexes and clusters: (f) Newton, M. D. Chem. Phys. Lett. 1982, 90, 291-295. (g) Bénard, M. Chem. Phys. Lett. 1983, 96, 183-191. (h) Granozzi, G.; Mougenot, P.; Demuynck, Bénard, M. Inorg. Chem. 1987, 26, 2588-2594. (i) Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1988, 144, 153-157. (j) Clark, D. L.; Green, J. C.; Redfern, C. N.; Quelch, G. E.; Hillier, I. H. Chem. Phys. Lett. 1989, 154, 326-329.
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Clark, D.L.1
Green, J.C.2
Redfern, C.N.3
Quelch, G.E.4
Hillier, I.H.5
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85037482175
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33847804534
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12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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2 state associated with the frontier orbitals of Figure 20 should be unambiguously assigned to the metal-metal bonding interactions.
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