O_h対称性に属する分子


座標

molecule = {
{C, 0.000000000, 0.000000000, -2.090249294},
{Fe, 0.000000000, 0.000000000, 0.000000000},
{C, 0.000000000, 0.000000000, 2.090249294},
{C, 0.000000000, -2.090249294, 0.000000000},
{C, 0.000000000 , 2.090249294, 0.000000000},
{C, -2.090249294, 0.000000000, 0.000000000},
{C, 2.090249294, 0.000000000 , 0.000000000},
{N, 0.000000000 , 0.000000000, -3.248052876},
{N, 0.000000000, -3.248052876, 0.000000000},
{N, 3.248052876 , 0.000000000, 0.000000000},
{N, 0.000000000, 3.248052876, 0.000000000},
{N, -3.248052876, 0.000000000 , 0.000000000},
{N, 0.000000000, 0.000000000, 3.248052876}
};


指標表

Oh	E	8C3	6C2	6C4	3C2	i	8S6	6S4	3sh	6sd
A1g	1	1	1	1	1	1	1	1	1	1		x2+y2+z2
A1u	1	1	1	1	1	-1	-1	-1	-1	-1
A2g	1	1	-1	-1	1	1	1	-1	1	-1		(2z2-x2-y2,x2-y2)
A2u	1	1	-1	-1	1	-1	-1	1	-1	1
Eg	2	-1	0	0	2	2	-1	0	2	0
Eu	2	-1	0	0	2	-2	1	0	-2	0
T1g	3	0	-1	1	-1	3	0	1	-1	-1	(Rx,Ry,Rz)
T1u	3	0	-1	1	-1	-3	0	-1	1	1	(x,y,z)
T2g	3	0	1	-1	-1	3	0	-1	-1	1		(xz,xz,yz)
T2u	3	0	1	-1	-1	-3	0	1	1	-1

直積表

Oh	A1g	A1u	A2g	A2u	Eg	Eu	T1g	T1u	T2g	T2u
A1g	A1g
A1u	A1u	A1g
A2g	A2g	A2u	A1g
A2u	A2u	A2g	A1u	A1g
Eg	Eg	Eu	Eg	Eu	(A1g+A2g+Eg)
Eu	Eu	Eg	Eu	Eg	(A1u+A2u+Eu)	(A1g+A2g+Eg)
T1g	T1g	T1u	T2g	T2u	(T1g+T2g)	(T1u+T2u)	(A1g+Eg+T1g+T2g)
T1u	T1u	T1g	T2u	T2g	(T1u+T2u)	(T1g+T2g)	(A1u+Eu+T1u+T2u)	(A1g+Eg+T1g+T2g)
T2g	T2g	T2u	T1g	T1u	(T1g+T2g)	(T1u+T2u)	(A2g+Eg+T1g+T2g)	(A2u+Eu+T1u+T2u)	(A1g+Eg+T1g+T2g)
T2u	T2u	T2g	T1u	T1g	(T1u+T2u)	(T1g+T2g)	(A2u+Eu+T1u+T2u)	(A2g+Eg+T1g+T2g)	(A1u+Eu+T1u+T2u)	(A1g+Eg+T1g+T2g)