Atomic orbital & Hydrogen-atom wave function
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Transcript of Atomic orbital & Hydrogen-atom wave function
Atomic orbital&
Hydrogen-atom wave function原子軌道と水素原子波動関数
Derivation of hydrogen-atom wave function
@ Schrödinger eq. of H atom (水素原子のシュレディンガー方程式)
Derivation of hydrogen-atom wave function
E = - —2n2
1 Energy(エネルギー)
@ Solution (解)
ψn,l,m (r,θ,φ) Rn,l (r) Yl,m (θ,φ) , = xHydrogen-atom wave function
(水素原子波動関数) Radial wave function
(動径波動関数)
Spherical Harmonics
(球面調和関数) n = 1, 2, 3, . . .l = 0, 1, 2, . . . , n-1
m = 0, ±1, ±2, . . . , ±lwhere
@ realized Hydrogen-atom wave function (実数化した水素原子波動関数)
ψn,l,m (r,θ,φ) real
Rn,l (r) Yl,m (θ,φ) ±
x=Realized Spherical Harmonics
(実数化した球面調和関数)
eliminate a imaginary by linear combination (足し算引き算して虚数を消去する)
separate the variables of ( r, θ, φ) (変数分離する)
n = 1, 2, 3, . . .l = 0, 1, 2, . . . , n-1m = 0, 1, 2, . . . , l
where
convert from the xyz to the rθφ(polar) coordinate ( xyz 座標から極座標へ変換する)
convert to the atomic unit (原子単位へ変換する)
@ Schrödinger eq. of H atom (水素原子のシュレディンガー方程式)
Load to the Atomic Orbitals
ψn,l,m (r,θ,φ) real
Rn,l (r) x=n = 1, 2, 3, . . .l = 0, 1, 2, . . . , n-1m = 0, 1, 2, . . . , l
where
Y0,0
Y1,0 Y+1,1Y-
1,1
Y2,0 Y+2,1 Y+
2,2Y-2,1Y-
2,2
Yl,m (θ,φ) ±
n=1
n=2
n=3
R1,0
R2,0R2,0R2,1
r
R3,0 R3,1 R3,2
l=0
l=1
l=2
θ
φπ
2π
n=1
n=2
n=3
R1,0
R2,0R2,0R2,1
r
R3,0 R3,1 R3,2
Load to the Atomic Orbitals
ψn,l,m (r,θ,φ) real
Rn,l (r) x=n = 1, 2, 3, . . .l = 0, 1, 2, . . . , n-1m = 0, 1, 2, . . . , l
where
Y0,0
Y1,0 Y+1,1Y-
1,1
Y2,0 Y+2,1 Y+
2,2Y-2,1Y-
2,2
Yl,m (θ,φ) ±
θ
φπ
2π
3D representation
(この変形は世界地図の変形に似ている)(この変形は世界地図の変形に似ている)
l=2 : dz2orbital
d orbital
z2
This transformation is similar to that of the world map.
conversion Y2,0 (r,x,y,z)
Load to the Atomic Orbitals
ψn,l,m (r,θ,φ) real
Rn,l (r) x=n = 1, 2, 3, . . .l = 0, 1, 2, . . . , n-1m = 0, 1, 2, . . . , l
where
Y0,0
Y1,0 Y+1,1Y-
1,1
Y2,0 Y+2,1 Y+
2,2Y-2,1Y-
2,2
Yl,m (θ,φ) ±
+
+ + + +
+ + ++ +
+ + ++
++ +
- --
- - -- - - -
- - -
n=1
n=2
n=3
R1,0
R2,0R2,0R2,1
r
R3,0 R3,1 R3,2
n=1
n=2
n=3
R1,0
R2,0R2,0R2,1
r
R3,0 R3,1 R3,2dz2 dzxdyzdxy dx2-y2
pz pxpy
s
ψn,l,m (r,θ,φ) real
x= Yl,m (θ,φ) ±
Load to the Atomic Orbitals
Yl,m (r,x,y,z) ±
Rn,l (r)
R1,0
R2,0R2,0
R3,0
n=1
n=2
n=3
s
s orbital
2s
3s
x =
1s
xRn,l (r) ψn,l,m (r,x,y,z) real
=Yl,m (r,x,y,z) ±
R2,1
R3,1
n=2
n=3
pz
px
py
p orbital
x
l=1
=
3pz
3px
3py
2pz
2px
2py
xRn,l (r) ψn,l,m (r,x,y,z) real
=Yl,m (r,x,y,z) ±
dz2
dzx
dyz
dxy
dx2-y2
d orbital
x =
3dz2
3dzx
3dyz
3dxy
3dx2-y2
l=2
R3,2
n=3
xRn,l (r) ψn,l,m (r,x,y,z) real
=Yl,m (r,x,y,z) ±
Atomic Orbitals and Energies of the Hydrogen Atom(水素原子の原子軌道とエネルギー)
n=1
n=2
n=3n=4
E = - —2n21
( K shell )
( L shell )
( M shell )
( N shell )
l=1 l=2 l=3l=0
m=±1 m=±2 m=±3m=0m=±1 m=±2m=0
m=±1m=0
m=0
n = 1, 2, 3, . . .
l = 0, 1, 2, . . . , n-1
m = 0, ±1, ±2, . . . , ±l
principal quantum number
orbital angular momentum quantum number
magnetic quantum number(磁気量子数)
(軌道角運動量量子数)
(主量子数)
0
-0.5
Atomic Orbitals and Energies of the Hydrogen Atom
ψn,l,m (r,θ,φ)
n=1
n=2
n=3n=4
E = - —2n21
Atomic Orbitals and Energies of the Hydrogen Atom
4pz 4px 4py 4dz2 4dzx4dyz 4dxy
4dx2-y2
4s
4fx(5z2-r2)
4fy(5z2-r2)
4fz(x2-y2)
4fxyz
4fx(x2-3y2)
4fy(3x2-y2)
2s
3s
1s
3pz 3px 3py
2pz 2px 2py
3dz2 3dzx 3dyz 3dxy 3dx2-y2
4fz(5z2-3r2)
ψn,l,m (r,x,y,z) real
ψn,l,m (r,θ,φ)
n=1
n=2
n=3n=4
E = - —2n21
Atomic Orbitals and Energies of the Hydrogen Atom
4pz 4px 4py 4dz2 4dzx4dyz 4dxy
4dx2-y2
4s
4fx(5z2-r2)
4fy(5z2-r2)
4fz(x2-y2)
4fxyz
4fx(x2-3y2)
4fy(3x2-y2)
2s
3s
1s
3pz 3px3py
2pz 2px2py
3dz2 3dzx3dyz3dxy 3dx2-y2
4fz(5z2-3r2)
ψn,l,m (r,x,y,z) real
4pz 4px4py
4dz2 4dzx4dyz4dxy 4dx2-y2
4s
4fx(5z2-r2) 4fy(5z2-r2) 4fz(x2-y2)4fxyz 4fx(x2-3y2)4fy(3x2-y2) 4fz(5z2-3r2)
4fx(5z2-r2) 4fy(5z2-r2) 4fz(x2-y2)4fxyz 4fx(x2-3y2)4fy(3x2-y2) 4fz(5z2-3r2)
4dz2 4dzx4dyz4dxy 4dx2-y2
4pz 4px4py
4s
3dz2 3dzx3dyz3dxy 3dx2-y2
2s
3s
1s
3pz 3px3py
2pz 2px2py