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Molecular Structures

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The parameters listed directly below apply
to all subsets of molecules.
  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
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
17.3351
5.0780
C
8.6530
5.3039
O
14.1631
8.3440
Si
7.8226
4.4264
Method (ii):
A variant of the molecular mechanics (MM) method:

Pairs qij (bar) [|e|]
H-C
0.0908
H-O
0.3775
H-Si
-0.0770
C-C
0.0000
C-O
0.2918
C-Si
-0.1897
O-Si
-0.2986
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
16.1954
5.0780
C
8.1313
5.2086
O
12.4062
8.5220
Si
6.7348
4.3850
Pairs
 Kij(self) [eV/|e|2]
H-C
1.2698
H-O
0.0627
H-Si
2.1629
C-C
1.4719
C-O
4.9727
C-Si
2.7455
O-Si
4.0194
Si-Si
4.9988
Method (iv):
An extension of method (iii) where perturbations are added:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
17.4830
5.0780
C
8.3056
5.2381
O
14.5976
8.9139
Si
7.0924
4.6577
Pairs
Kij(self) [eV/|e|2]
H-C
0.7718
H-O
0.0030
H-Si
1.2460
C-C
1.1497
C-O
4.8913
C-Si
3.2162
O-Si
4.0068
Si-Si
0.0006
Pairs ΔKij [eV/|e|2] Δχij [eV/|e|]
H-C
0.2306
-0.0135
H-O
-0.4915
-0.4921
H-Si
0.0826
0.3885
C-H
-0.0329
0.0118
C-C
0.0270
-0.0725
C-O
0.0359
-0.1134
C-Si
-0.3076
-0.0897
O-H
-0.0365
0.4035
O-C
0.4956
0.4415
O-Si
-0.4035
0.4553
Si-H
-0.0601
0.0380
Si-C
-0.1605
-0.0499
Si-O
0.1689
-0.2514
Si-Si
0.1131
-0.0498
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& J. Polihronov
© Nistor 2005
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