D_2h対称性に属する分子


座標

molecule = {
{H, -0.937050374, 0.000000000, -1.225847591},
{C, 0.000000000 , 0.000000000, -0.668700984},
{C, 0.000000000 , 0.000000000 , 0.668700984},
{H, 0.937050374, 0.000000000, -1.225847591},
{H, -0.937050374 , 0.000000000, 1.225847591},
{H, 0.937050374, 0.000000000, 1.225847591}
};


指標表

D2h	E	C2(z)	C2(y)	C2(x)	i	s(xy)	s(xz)	s(yz)
Ag	1	1	1	1	1	1	1	1		x2,y2,z2
Au	1	1	1	1	-1	-1	-1	-1
B1g	1	1	-1	-1	1	1	-1	-1	Rz	xy
B1u	1	1	-1	-1	-1	-1	1	1	z
B2g	1	-1	1	-1	1	-1	1	-1	Ry	xz
B2u	1	-1	1	-1	-1	1	-1	1	y
B3g	1	-1	-1	1	1	-1	-1	1	Rx	yz
B3u	1	-1	-1	1	-1	1	1	-1	x

直積表

D2h	Ag	Au	B1g	B1u	B2g	B2u	B3g	B3u
Ag	Ag
Au	Au	Ag
B1g	B1g	B1u	Ag
B1u	B1u	B1g	Au	Ag
B2g	B2g	B2u	B3g	B3u	Ag
B2u	B2u	B2g	B3u	B3g	Au	Ag
B3g	B3g	B3u	B2g	B2u	B1g	B1u	Ag
B3u	B3u	B3g	B2u	B2g	B1u	B1g	Au	Ag