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The parameters listed below were fitted to ESP surfaces
  Click here to go back to the Si-C-O-H Parameter List
Click here for parameters optimized on Si-O-H
Click here for parameters optimized on C-O-H
Click here for parameters optimized on Mulliken Charges
  Method (i):
Refitting the original Charge-Equilibration (QE) method:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
13.4008
5.0780
C
9.3202
5.1378
O
14.8888
8.8285
Si
8.3574
4.5347
Method (ii):
A variant of the molecular mechanics (MM) method:

Pairs qij (bar) [|e|]
H-C
0.0451
H-O
0.3687
H-Si
-0.0821
C-C
0.0000
C-O
0.1871
C-Si
-0.0769
O-Si
-0.2091
Si-Si
0.0000
Method (iii):
A combination of the AACT method of Chelli et. al and the QE method:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
6.1676
5.0780
C
7.5714
5.1909
O
23.3706
16.5493
Si
5.8899
3.1652
Pairs
 Kij(self) [eV/|e|2]
H-C
7.3305
H-O
5.6777
H-Si
14.9090
C-C
3.6631
C-O
4.1025
C-Si
11.8874
O-Si
9.5642
Si-Si
14.9736
Method (iv):
An extension of method (iii) where perturbations are added:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
5.2092
5.0780
C
9.2111
4.7854
O
13.9511
12.2707
Si
12.4645
2.2188
Pairs
Kij(self) [eV/|e|2]
H-C
8.9231
H-O
9.4499
H-Si
5.0733
C-C
6.1786
C-O
8.5723
C-Si
7.5490
O-Si
14.7000
Si-Si
2.4575
Pairs ΔKij [eV/|e|2] Δχij [eV/|e|]
H-C
0.4559
-0.2932
H-O
0.4056
0.0628
H-Si
-0.0215
-0.3290
C-H
-0.1990
0.2008
C-C
-0.3302
-0.1905
C-O
-0.0441
-0.2298
C-Si
-0.2320
0.0567
O-H
0.0108
-0.2564
O-C
0.2279
0.2778
O-Si
-0.3907
0.4666
Si-H
0.3368
0.2512
Si-C
-0.3705
-0.3293
Si-O
-0.2985
-0.2392
Si-Si
-0.0894
0.4623
Site Design: R. Nistor
& J. Polihronov
© Nistor 2005
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