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A molecular model of a solid is a molecule or ion whose stereochemistry and electronic structure reasonably mimic the structural arrangement and the nature of the valence (conduction) band top (bottom) of the solid itself.
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22
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41
-
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2442535901
-
-
3CN is discussed in ref 33
-
3CN is discussed in ref 33.
-
-
-
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42
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2442613926
-
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-
45
-
-
2442592743
-
-
note
-
1g π MOs, nonbonding with respect to the interaction with S. In the adopted framework, the π character corresponds to the Z direction.
-
-
-
-
47
-
-
2442535902
-
-
note
-
37 are 8.47, 9.80, and 10.54 eV, respectively.
-
-
-
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48
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30844450735
-
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-
49
-
-
2442467792
-
-
2) transition is forbidden by electric dipole selection rules
-
2) transition is forbidden by electric dipole selection rules.
-
-
-
-
50
-
-
2442498310
-
-
note
-
2, lie at 0.12 and 0.17 eV, respectively.
-
-
-
-
51
-
-
2442597036
-
-
- carried out with basis sets b, c, and e give exactly the same results. Minor differences are limited to total energy values
-
- carried out with basis sets b, c, and e give exactly the same results. Minor differences are limited to total energy values.
-
-
-
-
52
-
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2442496218
-
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Hencher, J. L.; Khan, M.; Said, F. F.; Tuck, D. G. Inorg. Nucl. Chem. Lett. 1981, 20, 2155.
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0001216795
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Hagen, K.S.1
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54
-
-
2442613928
-
-
The Zn-S and S-Ph bond lengths are set at 2.36 and 1.78 Å, respectively
-
The Zn-S and S-Ph bond lengths are set at 2.36 and 1.78 Å, respectively.
-
-
-
-
56
-
-
2442452499
-
-
note
-
44 to get some hints of the Ph geometry.
-
-
-
-
57
-
-
2442418866
-
-
note
-
Absolute energy values cannot be obtained from inspection of the DOS where the energy is scaled with respect to the HOMO. The HOMO energies are positive for 1*, 2*, and 4* as well as for 1, all of them carrying a negative charge (-2, -2, -4, and -2, respectively). In a series of preliminary numerical experiments on 1*, we verified that the inclusion of a positive, spherically symmetric, external potential had the only effect of uniformly shifting all of the energy levels at lower (negative) values. For this reason, the herein reported data have been obtained without the inclusion of any external positive potential.
-
-
-
-
58
-
-
2442444053
-
-
note
-
37 because, even in the simplest case, the number of transitions to be computed was very high.
-
-
-
-
59
-
-
2442554942
-
-
2-S are placed at the vertices of an octahedron
-
2-S are placed at the vertices of an octahedron.
-
-
-
-
61
-
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0042903235
-
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Sanderson, R. T. J. Chem. Educ. 1952, 29, 539; 1956, 33, 443.
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-
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62
-
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2442427313
-
-
53 that LDA underbinds the 3d levels
-
53 that LDA underbinds the 3d levels.
-
-
-
-
63
-
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0001677421
-
-
Zakharov, O.; Rubio, A.; Blase, X.; Cohen, M. L.; Louie, S. G. Phys. Rev. B 1994, 50, 10780.
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Zakharov, O.1
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65
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0028516182
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Casarin, M.1
Favero, G.2
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Vittadini, A.4
-
66
-
-
2442454557
-
-
d symmetry where the Zn-S and S-H bond lengths are set at 2.36 and 1.35 Å, respectively
-
d symmetry where the Zn-S and S-H bond lengths are set at 2.36 and 1.35 Å, respectively.
-
-
-
-
67
-
-
0008647078
-
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Løver, T.; Bowmaker, G. A.; Henderson, W.; Cooney, R. P. Chem. Commun. 1996, 683.
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Løver, T.1
Bowmaker, G.A.2
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Cooney, R.P.4
-
68
-
-
2442500425
-
-
note
-
- units.
-
-
-
-
69
-
-
2442423049
-
-
note
-
59
-
-
-
-
70
-
-
0028406781
-
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Ferraz, A. C.; Watari, K.; Alves, J. L. A. Surf. Sci. 1994, 307-309, 959.
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Ferraz, A.C.1
Watari, K.2
Alves, J.L.A.3
-
71
-
-
2442463197
-
-
The absence of any terminal thiophenolate in 3 and the lack of any feature at λ > 270 nm reinforce the assignment we proposed for the UV spectra of 1 and 2
-
The absence of any terminal thiophenolate in 3 and the lack of any feature at λ > 270 nm reinforce the assignment we proposed for the UV spectra of 1 and 2.
-
-
-
-
72
-
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0001122095
-
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Blasse, G.; Dirksen, G. J.; Brenchley, M. E.; Weller, M. T. Chem. Phys. Lett. 1995, 234, 177.
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Blasse, G.1
Dirksen, G.J.2
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Weller, M.T.4
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73
-
-
2442613927
-
-
note
-
61
-
-
-
-
74
-
-
2442620232
-
-
CRC Press: Cleveland, OH
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Grasselli, J.G.1
Ritchey, W.M.2
-
75
-
-
2442590684
-
-
3CN solutions of 4 are very stable and do not decompose as a function of time
-
3CN solutions of 4 are very stable and do not decompose as a function of time.
-
-
-
|