• back to:
Molecular Structures

• SQE Methods
• Parameter Lists
• Slater Integrals
• Training/Test Sets
The parameters listed below were fitted to Mulliken charges
  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 ESP surfaces
  Method (i):
Refitting the original Charge-Equilibration (QE) method:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
16.6640
5.0780
C
9.4234
5.6020
O
16.0979
9.7151
Si
7.7254
4.4616
Method (ii):
A variant of the molecular mechanics (MM) method:

Pairs qij (bar) [|e|]
H-C
0.1058
H-O
0.3070
H-Si
-0.0778
C-C
0.0000
C-O
0.2265
C-Si
-0.1866
O-Si
-0.3098
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
26.2512
5.0780
C
8.5752
6.4058
O
13.5321
14.8450
Si
6.5818
3.4600
Pairs
 Kij(self) [eV/|e|2]
H-C
0.4867
H-O
5.0636
H-Si
3.5424
C-C
14.9457
C-O
14.6860
C-Si
8.2404
O-Si
14.7686
Si-Si
3.6638
Method (iv):
An extension of method (iii) where perturbations are added:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
17.9676
5.0780
C
9.5485
5.7524
O
15.4104
10.2436
Si
7.1665
4.3670
Pairs
Kij(self) [eV/|e|2]
H-C
1.1167
H-O
0.4147
H-Si
1.1311
C-C
11.2524
C-O
1.4617
C-Si
3.1207
O-Si
4.7786
Si-Si
0.1760
Pairs ΔKij [eV/|e|2] Δχij [eV/|e|]
H-C
0.6728
-0.1609
H-O
0.7572
-0.3863
H-Si
0.7804
0.0765
C-H
-0.0567
0.0304
C-C
-0.0753
-0.0236
C-O
-0.0428
-0.0613
C-Si
-0.1703
0.0552
O-H
0.6876
-0.1029
O-C
-0.2168
0.0541
O-Si
-1.1525
0.0880
Si-H
0.0071
0.0195
Si-C
0.0039
-0.0406
Si-O
0.1619
-0.2327
Si-Si
-0.1397
-0.0349
Site Design: R. Nistor
& J. Polihronov
© Nistor 2005
Previous Index Next
This page best viewed at 1024x768
All information is licenced under the GNU:
Reproduction by nonprofit organizations or for academic use.