From owner-chemistry-!at!-ccl.net Mon Jan 23 09:40:00 2006 From: "Lee Sang Uck sulee a imr.edu" To: CCL Subject: CCL: Rotation matrix for spherical 5 d-orbitals Message-Id: <-30604-060123053152-17593-wToFffOt4I6qjERhGllbAg : server.ccl.net> X-Original-From: "Lee Sang Uck" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0004_01C6204E.05122150" Date: Mon, 23 Jan 2006 18:51:29 +0900 MIME-Version: 1.0 Sent to CCL by: "Lee Sang Uck" [sulee/a\imr.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0004_01C6204E.05122150 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit 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 ===================================================================== ------=_NextPart_000_0004_01C6204E.05122150 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable 
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,
 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D
% =
Reflection matrix
R =3D =
[  1  0  0  0     % S =
(1x1)
       0  =
1  0  0     % P (3x3) =

       0&nb=
sp; 0 -1  0
       0  =
0  0  1 ];
 
% =
Rotation matrix
U =3D =
[  1     =
0         =
0      =
0           % =
S(1x1)
       =
0     cosA      =
0     =
-sinA        % =
P(3x3)
       =
0     =
0         =
1      =
0
       =
0     sinA      =
0      cosA   ]; =

 
M=3DU*R
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D
 
 
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