Slater Integrals

• back to:
Molecular Structures

• SQE Methods
• Parameter Lists
• Slater Integrals
• Training/Test Sets

• The electrostatic term V_C contains the structural information of the molecule
and is usually modeled by replacing the divergent Coulomb interaction with a screening function
given by an S-type Slater orbital:

where A_i is a normalization constant given by

For elements Si-C-O-H, the parameters in the Slater orbital are:

Atom	n_i	ς_i(Ǻ^-1)	A_i
H	1	2.315	1.987
C	2	1.618	1.084
O	2	1.842	1.500
Si	3	1.818	0.964

• The two-center Slater integral then needs be solved:

Results for a few overlap integrals are shown in the figure.


Previous	Index	Next

This page best viewed at 1024x768
All information is licenced under the GNU:
Reproduction by nonprofit organizations or for academic use.