|
Table 9.76: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
TeBr4 |
Tellurium
tetrabromide |
Te-Br |
2.680 |
-0.149 |
|
|
tt |
|
In2Te |
Indium(I)
telluride |
In-Te |
2.840 |
-0.004 |
|
|
iii |
|
|
|
In-Te-In |
99.0 |
6.0 |
|
|
|
|
GeTe |
Germanium
telluride |
Ge-Te |
2.340 |
-0.338 |
|
|
ppp |
|
SnTe |
Tin
telluride |
Sn-Te |
2.523 |
0.049 |
|
|
ppp |
|
PbTe |
Lead
telluride |
Pb-Te |
2.595 |
0.141 |
|
|
xxx |
|
C9TeH13PS |
MeOPh-Te-S-P(S)(OMe)2 |
Te-C |
2.114 |
-0.027 |
|
|
KK |
|
|
|
Te-S |
2.444 |
0.234 |
|
|
|
|
|
|
C-Te-S |
94.9 |
10.8 |
|
|
|
|
|
|
S-P |
2.051 |
0.052 |
|
|
|
|
|
|
P-S-Te |
103.3 |
-13.9 |
|
|
|
|
|
|
P=S |
1.933 |
0.061 |
|
|
|
|
|
|
S=P-S |
107.9 |
-1.4 |
|
|
|
|
Te2 |
Tellurium,
dimer |
Te-Te |
2.560 |
0.145 |
|
|
ppp |
|
Te2OF10 |
Bis(pentafluorotellurium)oxide |
Te-O |
1.832 |
-0.057 |
|
|
iii |
|
|
|
Te-O-Te |
145.5 |
10.4 |
|
|
|
|
|
|
Te-Feq |
1.820 |
-0.009 |
|
|
|
|
|
|
Te-Fax |
1.799 |
0.015 |
|
|
|
|
|
|
Fax-Te-Feq |
89.9 |
4.4 |
|
|
|
|
C3BiH9 |
Trimethylbismuth |
Bi-C |
2.270 |
-0.004 |
|
|
ooo |
|
|
|
C-Bi-C |
96.7 |
0.3 |
|
|
|
|
BiCl3 |
Bismuth
trichloride |
Bi-Cl |
2.425 |
-0.006 |
|
|
yyy |
|
|
|
Cl-Bi-Cl |
97.3 |
2.7 |
|
|
|
|
BiBr3 |
Bismuth tribromide |
Bi-Br |
2.630 |
-0.026 |
|
|
ooo |
|
|
|
Br-Bi-Br |
100.0 |
-1.4 |
|
|
|
|
|
|
|
|
|
|
|
|