|
Table 9.66: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
GaI |
Gallium iodide |
Ga-I |
2.575 |
-0.036 |
|
|
ppp |
|
GaI3 |
Gallium triiodide |
Ga-I |
2.458 |
0.119 |
|
|
yyy |
|
Ga2O |
Gallium(I) oxide |
Ga-O |
1.824 |
-0.028 |
|
|
iii |
|
|
|
Ga-O-Ga |
142.9 |
37.1 |
|
|
|
|
Ga2H4Cl2 |
Ga2Cl2H4 |
Ga-Ga |
3.241 |
0.583 |
|
|
lll |
|
|
|
Ga-Cl |
2.349 |
0.059 |
|
|
|
|
|
|
Ga-H |
1.559 |
0.039 |
|
|
|
|
Ga2Cl6 |
Ga2Cl6 |
Ga-Cl(b) |
2.300 |
0.061 |
|
|
ooo |
|
|
|
Ga-Cl(t) |
2.100 |
-0.211 |
|
|
|
|
Ga2Br6 |
Ga2Br6 |
Ga-Br(b) |
2.450 |
-0.016 |
|
|
ooo |
|
|
|
Ga-Br(t) |
2.250 |
-0.017 |
|
|
|
|
InH |
Indium
hydride |
In-H |
1.838 |
-0.104 |
|
|
ppp |
|
InF |
Indium
fluoride |
In-F |
1.985 |
0.001 |
|
|
ppp |
|
InCl |
Indium chloride |
In-Cl |
2.401 |
0.002 |
|
|
ppp |
|
InBr |
Indium
bromide |
In-Br |
2.543 |
-0.253 |
|
|
ppp |
|
InI |
Indium iodide |
In-I |
2.729 |
-0.019 |
|
|
mmm |
|
InI3 |
Indium triiodide |
In-I |
2.641 |
0.004 |
|
|
yyy |
|
In2O |
Indium(I) oxide |
In-O |
2.020 |
-0.021 |
|
|
iii |
|
|
|
In-O-In |
145.0 |
35.0 |
|
|
|
|
C5TlH5 |
Cyclopentadienyl thallium |
Tl-C |
2.705 |
0.007 |
|
|
xxx |
|
TlF |
Thallium fluoride (TlF) |
Tl-F |
2.084 |
0.050 |
|
|
ooo |
|
TlCl |
Thallium chloride |
Tl-Cl |
2.485 |
0.004 |
|
|
xxx |
|
TlBr |
Thallium bromide |
Tl-Br |
2.618 |
-0.059 |
|
|
xxx |
|
TlI |
Thallium iodide |
Tl-I |
2.814 |
-0.090 |
|
|
xxx |
|
Tl2F2 |
Thallium
fluoride dimer |
Tl-F |
2.290 |
-0.005 |
|
|
iii |
|
|
|
F-Tl-F |
90.0 |
23.1 |
|
|
|
|
HSi |
SiH |
SiH |
1.520 |
-0.015 |
-0.146 |
-0.066 |
a |
|
H2Si |
Silylene (singlet) |
SiH |
1.519 |
-0.006 |
-0.139 |
-0.062 |
nnn |
|
|
|
HSiH |
92.1 |
2.8 |
5.2 |
8.9 |
|
|
H4Si |
Silane |
SiH |
1.481 |
0.007 |
-0.105 |
-0.020 |
a |
|
CH6Si |
Methylsilane |
SiH |
1.485 |
0.008 |
-0.106 |
-0.022 |
ss |
|
|
|
HSiH |
108.3 |
-0.1 |
0.5 |
-0.4 |
|
|
|
|
SiC |
1.867 |
0.001 |
-0.064 |
-0.058 |
|
|
C4H12Si |
Tetramethylsilane |
SiC |
1.875 |
0.015 |
-0.060 |
-0.046 |
ss |
|
SiN |
Silicon nitride |
SiN |
1.572 |
-0.108 |
-0.092 |
-0.087 |
a |
|
CH6SiS |
CH3-S-SiH3 |
C-S |
1.819 |
-0.019 |
-0.111 |
-0.058 |
ooo |
|
|
|
S-Si |
2.134 |
0.105 |
-0.070 |
0.176 |
|
|
|
|
C-S-Si |
98.3 |
3.9 |
16.8 |
10.5 |
|
|
|
|
Si-H |
1.481 |
0.009 |
-0.112 |
-0.020 |
|
|
|
|
C-H |
1.091 |
0.007 |
0.016 |
0.026 |
|
|
CH5SiF |
CH3-SiH2F |
Si-F |
1.602 |
0.001 |
-0.004 |
0.021 |
ppp |
|
|
|
Si-C |
1.845 |
0.028 |
-0.038 |
-0.043 |
|
|
|
|
C-Si-F |
109.2 |
-0.1 |
0.1 |
2.8 |
|
|
|
|
Si-H |
1.478 |
0.025 |
-0.097 |
-0.019 |
|
|
|
|
C-Si-H |
112.4 |
-2.3 |
-1.5 |
-3.1 |
|
|
SiF2 |
Difluorosilylene |
SiF |
1.591 |
-0.016 |
-0.013 |
0.021 |
a |
|
|
|
FSiF |
101.0 |
-5.7 |
-4.1 |
-4.0 |
|
|
|
|
|
|
|
|
|
|