Dear all,
How should I transform
a spherical d-orbital part of Fock and Overlap matrixes to satisfy symmetry
requirement?
I could transform S and
P-orbitals using following matrixes, but I could not make those matries for
spherical 5 d-orbitals.
I'd like to know the
general form of rotational matrix for spherical 5
d-orbitals.
Please help
me!
Thanks a
lot!
Sincerely
yours,
===================================================================
% Reflection
matrix
R = [ 1
0 0 0 % S
(1x1)
0 1 0 0 % P
(3x3)
0 0
-1 0
0 0
0 1 ];
% Rotation
matrix
U = [
1 0
0
0 %
S(1x1)
0 cosA
0 -sinA %
P(3x3)
0 0
1 0
0 sinA
0 cosA ];
M=U*R
=====================================================================