Kubic Harmonics (K)
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The kubic harmonics (also known as cubic harmonics) are linear combinations of the spherical harmonics and irreducible representations of the cubic (Oh) point group. For s, p and d wave-functions the kubic harmonics are besides a different order the same as the tesseral harmonics. For higher angular momentum they are different.
The relation between the kubic harmonics and the tesseral harmonics is given by the matrix TZtoK, whereby the vector {Z(m=−l)l,K(m=−l+1)l,…,K(m=l)l} is given as TZtoK⋅{Y(m=−l)l,Y(m=−l+1)l,…,Y(m=l)l}. Explicit forms of TZtoK for l equal or smaller to 6 are:
Tl=0ZtoK=(1)Tl=1ZtoK=(001100010)Tl=2ZtoK=(0000100100010000001010000)Tl=3ZtoK=(01000000000−√3220√522−√5220−√322000000010000000−√5220−√322−√3220√52200000000010)Tl=4ZtoK=(0000√732000√5320000001000000−√532000√7320−12√20−√7220000000000√7220−12√201000000000√7220−12√20000000000−12√20−√7220001000000)Tl=5ZtoK=(0001000000001000000000000000√1580−√352803√7283√7280√35280√15800000000000100000000000√218098√20√528√5280−98√20√21800000000000000010000000√740−√3240−√1524√15240−√3240−√7400000000000001000)Tl=6ZtoK=(00000012√2000−√7220000000000−√114000√5400000000√54000√114000000√72200012√2000−√11240−√15240√3400000000000000−√340−√15240√1124000100000000000√165160−9160√52800000000000000√52809160√16516000001000000000√3160√551603√1128000000000000003√11280−√55160√31601000000000000) ### The following table shows the kubic harmonics up to l=6. We list the explicit function in terms of the directional cosines x, y and z. The plots show the surface defined by the equation r=K(m)l∗K(m)l. The color of the surface is according to the phase with red for positive and cyan for negative. We show a 3D image as well as a projection along the x, y and z direction. ###
l=0
ml=0 - a1g
K(0)0=12√πK(0)0=12√π
l=1
ml=−1 - t1u
K(−1)1=12√3πsin(θ)cos(ϕ)K(−1)1=12√3πx
ml=0 - t1u
K(0)1=12√3πsin(θ)sin(ϕ)K(0)1=12√3πy
ml=1 - t1u
K(1)1=12√3πcos(θ)K(1)1=12√3πz
l=2
ml=−2 - eg
K(−2)2=14√15πsin2(θ)cos(2ϕ)K(−2)2=14√15π(x−y)(x+y)
ml=−1 - eg
K(−1)2=18√5π(3cos(2θ)+1)K(−1)2=−14√5π(x2+y2−2z2)
ml=0 - t2g
K(0)2=12√15πsin(θ)cos(θ)sin(ϕ)K(0)2=12√15πyz
ml=1 - t2g
K(1)2=12√15πsin(θ)cos(θ)cos(ϕ)K(1)2=12√15πxz
ml=2 - t2g
K(2)2=14√15πsin2(θ)sin(2ϕ)K(2)2=12√15πxy
l=3
ml=−3 - a2u
K(−3)3=14√105πsin2(θ)cos(θ)sin(2ϕ)K(−3)3=12√105πxyz
ml=−2 - t1u
K(−2)3=−164√7π(20sin(3θ)cos3(ϕ)+3sin(θ)(cos(ϕ)−5cos(3ϕ)))K(−2)3=14√7πx(2x2−3(y2+z2))
ml=−1 - t1u
K(−1)3=−164√7π(20sin3(θ)sin(3ϕ)+3(sin(θ)+5sin(3θ))sin(ϕ))K(−1)3=14√7πy(−3x2+2y2−3z2)
ml=0 - t1u
K(0)3=18√7πcos(θ)(5cos(2θ)−1)K(0)3=14√7πz(2z2−3(x2+y2))
ml=1 - t2u
K(1)3=−116√105πsin(θ)cos(ϕ)(2sin2(θ)cos(2ϕ)+3cos(2θ)+1)K(1)3=14√105πx(y−z)(y+z)
ml=2 - t2u
K(2)3=132√105πsin(θ)sin(ϕ)(−4sin2(θ)cos(2ϕ)+6cos(2θ)+2)K(2)3=14√105πy(z2−x2)
ml=3 - t2u
K(3)3=14√105πsin2(θ)cos(θ)cos(2ϕ)K(3)3=14√105πz(x−y)(x+y)
l=4
ml=−4 - a1g
K(−4)4=132√21π(5sin4(θ)cos(4ϕ)+35cos4(θ)−30cos2(θ)+3)K(−4)4=14√21π(x4−3x2(y2+z2)+y4−3y2z2+z4)
ml=−3 - eg
K(−3)4=316√5πsin2(θ)(7cos(2θ)+5)cos(2ϕ)K(−3)4=−38√5π(x−y)(x+y)(x2+y2−6z2)
ml=−2 - eg
K(−2)4=132√15π(7sin4(θ)cos(4ϕ)−35cos4(θ)+30cos2(θ)−3)K(−2)4=18√15π(x4+6z2(x2+y2)−12x2y2+y4−2z4)
ml=−1 - t1g
K(−1)4=−332√35πsin(2θ)sin(ϕ)(2sin2(θ)cos(2ϕ)+3cos(2θ)+1)K(−1)4=34√35πyz(y−z)(y+z)
ml=0 - t1g
K(0)4=332√35πsin(2θ)cos(ϕ)(−2sin2(θ)cos(2ϕ)+3cos(2θ)+1)K(0)4=34√35πxz(z2−x2)
ml=1 - t1g
K(1)4=316√35πsin4(θ)sin(4ϕ)K(1)4=34√35πxy(x−y)(x+y)
ml=2 - t2g
K(2)4=−332√5πsin(2θ)sin(ϕ)(−14sin2(θ)cos(2ϕ)+7cos(2θ)−3)K(2)4=−34√5πyz(−6x2+y2+z2)
ml=3 - t2g
K(3)4=−364√5π(7sin(4θ)sin(ϕ)sin(2ϕ)+sin(2θ)(cos(ϕ)+7cos(3ϕ)))K(3)4=−34√5πxz(x2−6y2+z2)
ml=4 - t2g
K(4)4=316√5πsin2(θ)(7cos(2θ)+5)sin(2ϕ)K(4)4=−34√5πxy(x2+y2−6z2)
l=5
ml=−5 - eu
K(−5)5=116√1155πsin2(θ)cos(θ)(3cos(2θ)+1)sin(2ϕ)K(−5)5=−14√1155πxyz(x2+y2−2z2)
ml=−4 - eu
K(−4)5=316√385πsin4(θ)cos(θ)sin(4ϕ)K(−4)5=34√385πxyz(x−y)(x+y)
ml=−3 - t(1)1u
K(−3)5=1256√11πsin(θ)(30(21cos4(θ)−14cos2(θ)+1)cos(ϕ)+35sin2(θ)(1−9cos2(θ))cos(3ϕ)+63sin4(θ)cos(5ϕ))K(−3)5=116√11πx(8x4−40x2(y2+z2)+15(y2+z2)2)
ml=−2 - t(1)1u
K(−2)5=1256√11πsin(θ)(63sin4(θ)sin(5ϕ)+35sin2(θ)(9cos2(θ)−1)sin(3ϕ)+30(21cos4(θ)−14cos2(θ)+1)sin(ϕ))K(−2)5=116√11πy(15x4+x2(30z2−40y2)+8y4−40y2z2+15z4)
ml=−1 - t(1)1u
K(−1)5=1256√11π(30cos(θ)+35cos(3θ)+63cos(5θ))K(−1)5=116√11πz(−40z2(x2+y2)+15(x2+y2)2+8z4)
ml=0 - t(2)1u
K(0)5=3√385π(16sin(θ)(5cos(2ϕ)−3)cos3(ϕ)+sin(3θ)(14cos(ϕ)+39cos(3ϕ)−5cos(5ϕ))+sin(5θ)(42cos(ϕ)−27cos(3ϕ)+cos(5ϕ)))4096K(0)5=316√385πx(y4−6y2z2+z4)
ml=1 - t(2)1u
K(1)5=3√385π(8sin5(θ)sin(5ϕ)+2sin(θ)sin(ϕ)+7(sin(3θ)+3sin(5θ))sin(ϕ)−12sin3(θ)(9cos(2θ)+7)sin(3ϕ))2048K(1)5=316√385πy(x4−6x2z2+z4)
ml=2 - t(2)1u
K(2)5=316√385πsin4(θ)cos(θ)cos(4ϕ)K(2)5=316√385πz(x4−6x2y2+y4)
ml=3 - t2u
K(3)5=1128√1155πsin(θ)(2(21cos4(θ)−14cos2(θ)+1)cos(ϕ)+sin2(θ)(1−9cos2(θ))cos(3ϕ)−3sin4(θ)cos(5ϕ))K(3)5=18√1155πx(2x2(y−z)(y+z)−y4+z4)
ml=4 - t2u
K(4)5=1128√1155πsin(θ)(sin2(θ)(3sin2(θ)sin(5ϕ)+(1−9cos2(θ))sin(3ϕ))+(−42cos4(θ)+28cos2(θ)−2)sin(ϕ))K(4)5=18√1155πy(x−z)(x+z)(x2−2y2+z2)
ml=5 - t2u
K(5)5=116√1155πsin2(θ)cos(θ)(3cos(2θ)+1)cos(2ϕ)K(5)5=−18√1155πz(x−y)(x+y)(x2+y2−2z2)
l=6
ml=−6 - a1g
K(−6)6=164√132π(21sin4(θ)(1−11cos2(θ))cos(4ϕ)+231cos6(θ)−315cos4(θ)+105cos2(θ)−5)K(−6)6=18√132π(2x6−15x4(y2+z2)−15x2(y4−12y2z2+z4)+(y2+z2)(2y4−17y2z2+2z4))
ml=−5 - a2g
K(−5)6=1128√150152πsin2(θ)((−33cos4(θ)+18cos2(θ)−1)cos(2ϕ)+sin4(θ)cos(6ϕ))K(−5)6=−18√150152π(x−y)(x+y)(x−z)(x+z)(y−z)(y+z)
ml=−4 - eg
K(−4)6=1128√2732πsin2(θ)(5(33cos4(θ)−18cos2(θ)+1)cos(2ϕ)+11sin4(θ)cos(6ϕ))K(−4)6=18√2732π(x−y)(x+y)(x4−5z2(x2+y2)−9x2y2+y4+5z4)
ml=−3 - eg
K(−3)6=√912π(48sin4(θ)(11cos(2θ)+9)cos(4ϕ)+105cos(2θ)+126cos(4θ)+231cos(6θ)+50)2048K(−3)6=−18√912π(x6−15z2(x4+y4)+15z4(x2+y2)+y6−2z6)
ml=−2 - t1g
K(−2)6=3128√91πsin(θ)cos(θ)(−11sin4(θ)sin(5ϕ)+5sin2(θ)(3−11cos2(θ))sin(3ϕ)+2(33cos4(θ)−30cos2(θ)+5)sin(ϕ))K(−2)6=−38√91πyz(y−z)(y+z)(−10x2+y2+z2)
ml=−1 - t1g
K(−1)6=3128√91πsin(θ)cos(θ)(−2(33cos4(θ)−30cos2(θ)+5)cos(ϕ)+5sin2(θ)(3−11cos2(θ))cos(3ϕ)+11sin4(θ)cos(5ϕ))K(−1)6=38√91πxz(x−z)(x+z)(x2−10y2+z2)
ml=0 - t1g
K(0)6=364√91πsin4(θ)(11cos(2θ)+9)sin(4ϕ)K(0)6=−38√91πxy(x−y)(x+y)(x2+y2−10z2)
ml=1 - t(1)2g
K(1)6=1256√13652πsin(θ)cos(θ)(33sin4(θ)sin(5ϕ)+9sin2(θ)(3−11cos2(θ))sin(3ϕ)+2(33cos4(θ)−30cos2(θ)+5)sin(ϕ))K(1)6=116√13652πyz(16x4−16x2(y2+z2)+(y2+z2)2)
ml=2 - t(1)2g
K(2)6=1256√13652πsin(θ)cos(θ)(2(33cos4(θ)−30cos2(θ)+5)cos(ϕ)+9sin2(θ)(11cos2(θ)−3)cos(3ϕ)+33sin4(θ)cos(5ϕ))K(2)6=116√13652πxz(x4+2x2(z2−8y2)+16y4−16y2z2+z4)
ml=3 - t(1)2g
K(3)6=1256√13652πsin2(θ)(60cos(2θ)+33cos(4θ)+35)sin(2ϕ)K(3)6=116√13652πxy(−16z2(x2+y2)+(x2+y2)2+16z4)
ml=4 - t(2)2g
K(4)6=√30032π(3(5sin(2θ)+12sin(4θ)+33sin(6θ))sin(ϕ)+48sin5(θ)cos(θ)sin(5ϕ)+20sin3(θ)(21cos(θ)+11cos(3θ))sin(3ϕ))4096K(4)6=116√30032πyz(3y4−10y2z2+3z4)
ml=5 - t(2)2g
K(5)6=√30032π(240sin(2θ)sin4(ϕ)cos(ϕ)+48sin(4θ)sin2(ϕ)(7cos(ϕ)+cos(3ϕ))+sin(6θ)(198cos(ϕ)+55cos(3ϕ)+3cos(5ϕ)))8192K(5)6=116√30032πxz(3x4−10x2z2+3z4)
ml=6 - t(2)2g
K(6)6=132√30032πsin6(θ)sin(6ϕ)K(6)6=116√30032πxy(3x4−10x2y2+3y4)