What began it all...the matter wave equation, i.e.

,
the time-independent Schr
odinger wave equation:
 2

h2
2 2
2
+
+
+ V (x, y, z) = E
8 m x2 y 2 z 2
where:
K Z e2
for the hydrogenic atom.
V = potential energy =
r
and
= (x, y, z) = matter wave amplitude
and

Z 2 Ry
E = energy = 2 for the hydrogenic atom
n
n,`,m` (r, , ) = Rn,`(r)Y`,m` (, ) = Rn,`(r)`()eim`

The time-independent Schrodinger equation again, using the

notation:
2
2
2
2
+
+
.

x2 y 2 z 2
We now have the following:
h2
2 2 + V = E .
8 m
||2 = matter wave intensity = probability density (Max Born).

The wave functions, , a.k.a. Atomic Orbitals (AO), are

functions of r, , and ...Spherical Polar coordinates NOT the
Cartesian coordinates (x, y, z) ! How are the two coordinate systems
related?. Below is a diagram from Zumdahl 6/e:

Figure 12.15: The spherical polar coordinate system:

0 r < ; 0 (180) ; 0 2 (360)
x = rsin()cos() ; y = rsin()sin() ; z = rcos()

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The pictures of these atomic orbitals are plots of pieces of the wave
function (r, , ) , either with respect to angles (, ) or with
respect to r. The wave function or atomic orbital can be
decomposed into a radial portion (denoted R(r)) and an angular
portion (denoted Y (, )). The portions are themselves dependent
upon the three quantum numbers: n, `, m`. The division is as follows:
n,`,m` (r, , ) = Rn,`(r)Y`,m` (, ) = Rn,`(r)`()eim`.
Recall the rules for each of the three (3) quantum numbers:
n = 1, 2, 3, . . . principal quantum number ;
` = 0, 1, 2, 3, . . . , (n 1) for each n angular momentum (or
azimuthal) quantum number ; and
m` = 0, 1, 2, 3, . . . , ` for each ` magnetic quantum
number.
By the way, according to
Schr
odinger, the (angular momentum)
p
h
was 6= nh
`(` + 1) 2
2 , but rather =
Lets take another look at this wave function and compare to what we
see in Table 12.1 of Zumdahl :
n,`,m` (r, , ) = Rn,`(r)Y`,m` (, ).
The radial part = Rn,`(r) can be partitioned into 2 parts:
Zr
na

Rn,`(r) {P olynomial in r} e

The angular part contains various combinations of trigonometric

functions of cos(), sin(), cos(), and sin().

Hydrogen Wave Functions ()

Adapted from Table 12.1 of

Chemical Principles (6/e) S. Zumdahl:

Solutions of the Schrdinger Wave Equation for the Hydrogen Atom

(r,,) = (Constant)(Radial)(Angular)
(r,,) = Rnl(r)Ylml(,)
[Spherical Polar Coordinates]

ml

1s

1 e-r/a0

a03

2s

2- r e-r/2a0

4 2a03 a0

2pz

r e-r/2a0(cos())

4 2a03 a0

2px

r e-r/2a0(sin()cos())

4 2a03 a0

2py

r e-r/2a0(sin()sin())

4 2a03 a0

3s

2
1
18r 2r -r/3a0

2 e

327- a + a
0
0
81 3a0

3pz

2 6r r2 -r/3a0

- 2e
(cos())
81 a03 a0 a0

3px

2 6r r2 -r/3a0

- 2e
(sin()cos())
81 a03 a0 a0

3py

2 6r r2 -r/3a0

- 2e
(sin()sin())
81 a03 a0 a0

Orbital

a0 = Bohr radius = 5.29 x 10-11 m = 52.9 pm = 0.529

(continued)

(r,,) = (Constant)(Radial)(Angular)
(r,,) = Rnl(r)Ylml(,)
[Spherical Polar Coordinates]

ml

3dz2

2
1

r 2 -r/3a0(3cos2() 1)

3a e
81 6a0 0

3dxz

2 r2 -r/3a0

2e
(sin()cos()cos())
81 a03 a0

3dyz

2 r2 -r/3a0

2e
(sin()cos()sin())
81 a03 a0

3dxy

2
1

r 2 -r/3a0(sin2()sin(2))

3a e
0
2a0
81

3dx2-y2

2
1

r 2 -r/3a0(sin2()cos(2))

3a e
2a0 0
81

Orbital

a0 = Bohr radius = 5.29 x 10-11 m = 52.9 pm = 0.529

Name:
Description:

Section/Page Numbers:

Problems:

Date:

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BSD for s orbital (l = 0) :

+z

Spherically symmetric
Centered on origin
+ phase throughout
No ANGULAR nodal
planes.

+y

+x

BSDs for p orbitals (l = 1) pz & py :

+z

pz

+z

+y
+x

py

Oriented along z-axis

+ phase along +z
- phase along -z
xy nodal plane
through z = 0

+x

+y

Oriented along y-axis

+ phase along +y
- phase along -y
xz nodal plane
through y = 0
5

BSDs for p orbitals (l = 1) px :

(extends in/out of plane of page)
+z

px

+
+x

+y

Oriented along x-axis

+ phase along +x
- phase along -x
yz nodal plane
through x = 0
6

BSDs for d orbitals (l = 2) dxy , dxz , dyz :

dxy or dxz or dyz

IF dxy :
IF dxz :
IF dyz :
Lies in xy plane
Lies in xz plane
Lies in yz plane
2 nodal planes
2 nodal planes
2 nodal planes
yz plane through x = 0 xy plane through z = 0 xy plane through z = 0
xz plane through y = 0 yz plane through x = 0 xz plane through y = 0
Phases (+/-) shown.
Phases (+/-) shown.
Phases (+/-) shown.
7

10

BSDs for d orbitals (l = 2) dx2-y2 :

y

dx2-y2

+
Lies in xy plane - lobes lie along x & y axes.
2 nodal planes
yz & xz planes - "rotated 45".
Phases (+/-) shown.
8

11

BSDs for d orbitals (l = 2) dz2 :

z

dz2

--x

Lobe along +z & -z.

"Doughnut" in xy plane.
2 nodal CONES radiating
up from z = 0 and down
from z = 0.
Phases (+/-) shown.

12

Radial Distribution Function (RDF)

Plot of 4r2Rnl2(r) (RDF) versus r.
ALWAYS POSITVIVE (+) or ZERO (0).
# of RADIAL NODES = n - l - 1 .
[where RDF is 0 BETWEEN 0 & ].
# of PEAKS (MAXIMA) = n - l.
PEAKS INCREASE in HEIGHT as r INCREASES.
Radial extent is greater as n increases.
SAME SUBSHELL (n,l) - SAME RDF.
SEE PICTURES on Radial Distribution Functions
which follows NEXT.
10

13

1s RDF (n = 1 & l = 0 (s)) Thus: 1s RDF = 4 r2 R2 1 0(r)

# of radial nodes = n l 1 = 1 0 1 = 0
# of maxima = n l = 1 0 = 1
Plot of 4 r2 R2 1 0(r) versus r is shown (not to scale):

Page 2 of 11

14

2s RDF (n = 2 & l = 0 (s)) Thus: 2s RDF = 4 r2 R2 2 0(r)

# of radial nodes = n l 1 = 2 0 1 = 1
# of maxima = n l = 2 0 = 2
Maxima increase in height with increasing r.
Plot of 4 r2 R2 2 0(r) versus r is shown (not to scale):

Page 3 of 11

15

2p RDF (n = 2 & l = 1 (p)) Thus: 2p RDF = 4 r2 R2 2 1(r)

# of radial nodes = n l 1 = 2 1 1 = 0
# of maxima = n l = 2 1 = 1
Plot of 4 r2 R2 2 1(r) versus r is shown (not to scale):

Page 4 of 11

16

3s RDF (n = 3 & l = 0 (s)) Thus: 3s RDF = 4 r2 R2 3 0(r)

# of radial nodes = n l 1 = 3 0 1 = 2
# of maxima = n l = 3 0 = 3
Maxima increase in height with increasing r.
Plot of 4 r2 R2 3 0(r) versus r is shown (not to scale):

Page 5 of 11

17

3p RDF (n = 3 & l = 1 (p)) Thus: 3p RDF = 4 r2 R2 3 1(r)

# of radial nodes = n l 1 = 3 1 1 = 1
# of maxima = n l = 3 1 = 2
Maxima increase in height with increasing r.
Plot of 4 r2 R2 3 1(r) versus r is shown (not to scale):

Page 6 of 11

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3d RDF (n = 3 & l = 2 (d)) Thus: 3d RDF = 4 r2 R2 3 2(r)

# of radial nodes = n l 1 = 3 2 1 = 0
# of maxima = n l = 3 2 = 1
Plot of 4 r2 R2 3 2(r) versus r is shown (not to scale):

Page 7 of 11

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4s RDF (n = 4 & l = 0 (s)) Thus: 4s RDF = 4 r2 R2 4 0(r)

# of radial nodes = n l 1 = 4 0 1 = 3
# of maxima = n l = 4 0 = 4
Maxima increase in height with increasing r.
Plot of 4 r2 R2 4 0(r) versus r is shown (not to scale):

10

20

30

40

Page 8 of 11

20

Combo of subshells of n = 2: 2s & 2p RDF's on same set of axes (not to scale):

Combo of subshells of n = 3: 3s, 3p, & 3d RDF's on same set of axes (not to scale):

Page 9 of 9

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