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Si-O-H Parameters
The parameters listed directly below apply only
to the Si-O-H subset of molecules.
  Click here to go back to the Si-C-O-H Parameter List
Click here to go to the C-O-H Parameter List
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
13.0752
5.0780
O
16.1054
10.0716
Si
7.8583
4.6493
Method (ii):
A variant of the molecular mechanics (MM) method:

Pairs qij (bar) [|e|]
H-O
0.4142
H-Si
-0.0769
O-Si
-0.2911
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
15.0135
5.0780
O
19.4465
13.4975
Si
6.8884
4.0218
Pairs
 Kij(self) [eV/|e|2]
H-O
0.4904
H-Si
4.7771
O-Si
4.9955
Si-Si
4.9824
Method (iv):
An extension of method (iii) where perturbations are added:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
16.5241
5.0780
O
14.1651
9.8085
Si
6.8856
4.5246
Pairs
Kij(self) [eV/|e|2]
H-O
0.1556
H-Si
3.1231
O-Si
4.8503
Si-Si
0.0014
Pairs ΔKij [eV/|e|2] Δχij [eV/|e|]
H-O
0.1424
-0.4859
H-Si
-0.1973
0.1428
O-H
0.0273
-0.4075
O-Si
-0.4150
0.1056
Si-H
-0.1330
0.0285
Si-O
0.1305
-0.1688
Si-Si
-0.0478
-0.1323
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& J. Polihronov
© Nistor 2005
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