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Chemistry 101 - SEAS

Quantization al Schrdinger:
A Summary of Some Exactly Soluble Systems

(Time-Independent) Schrdinger Wave Equation (SWE) - our new reality:

-

where: 2 =

h2
2 + V = E
82m

2
2
2
+
+
x2
y2
z2

and:

V = potential energy function. If it is only a function of position, then it has the

same form as its classically expected version (Coulombs Law, etc.).
For example: If two charges - that can be considered point charges
- are within an atom or within a molecule, then the pair-wise interaction is:
q1 q2
K q1 q2
1

=
; where:
r
r
40
q1 & q2 are the two point charges (in C).
r is the distance between the charges q1 & q2 .
K = Coulombs Law constant
1
newton(N)meter(m)2
9
=
9.0 x 10
.
40
coulomb(C)2
Recall: Nm = joule (J).
V = V(r) =

E = total energy of the system. If it is a bound system - such as the

electrons in an atom or in a molecule - then the energy is quantized
and will depend upon one or more quantum number(s).
= (x,y,z) [in general] = Wave function, a.k.a. probability amplitude.
||2 is the probability density for observing
the particle(s) described by to be at the
location (x,y,z).

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In the equations below, h = Plancks constant = 6.626 x 10-34 Js,

m = mass of the particle.
Particle-in-a-Box (PIB):
1-Dimension PIB
V in SWE:
V = 0 if: 0 x L ; otherwise V = .
n2h2
Energy:
En =
8mL2
Wave function:

n(x) =

2
nx

sin
L
L

n = 1, 2, 3, ;
2-Dimensions PIB
V in SWE:

L = length of box

V = 0 if: 0 x Lx ; 0 y Ly ; otherwise V = .

Energy:

ny
h2 nx
En n = 8m 2 + 2
x y
Lx Ly

Wave function:

n n (x,y) =
x y

nxx
nyy
4

sin

sin
Lx Ly
Lx
Ly

Lx = length of box in x-direction ;

nx = quantum # in x-direction = 1, 2, 3, .
Ly = length of box in y-direction ;
ny = quantum # in y-direction = 1, 2, 3, .
3-Dimensions PIB
V in SWE:
V = 0 if: 0 x Lx ; 0 y Ly ; 0 z Lz ; otherwise V = .

nx ny nz
h2

8m 2 + 2 + 2
Lx Ly Lz
2

Energy:

En n n =
x y z

Wave function:
n n n (x,y,z) =
x y z

nxx
nyy
nzz
8

sin
sin

sin
Lx Ly Lz
Lx
Ly
Lz
Lx = length of box in x-direction ;
nx = quantum # in x-direction = 1, 2, 3, .
Ly = length of box in y-direction ;
ny = quantum # in y-direction = 1, 2, 3, .
Lz = length of box in z-direction ;
nz = quantum # in z-direction = 1, 2, 3, .

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Hydrogenic atom (Zp+, 1 e-)

K q1 q2
K (+Ze) (- e)
K Ze2
V in SWE:
V(r) =
=
=
(Coulombic)
r
r
r
Z2Ry
Energy:
En = n2
Wave function (orbital):

(r,,) = R (r) Y
(,) = R (r) f() eiml ; i = -1 .
n l ml

nl

l ml

nl

[SEE TABLE 12.1, page 549 of Zumdahl 6/e for specific orbitals..]
Ry = Rydberg constant = 2.18 x 10-18 J/atom = 13.61 eV/atom
n = principal quantum # = 1, 2, 3, .
l = angular momentum quantum # = 0, 1, 2, , n -1 for each n.
(l = 0 = s; l = 1 = p; l = 2 = d; l = 3 = f; then, alphabetical)
ml = magnetic quantum # = 0, 1, 2,,l for each l.
Spherical Polar Coordinates: 0 r ; 0 (180) ; 0 2 (360) .
Rn l(r) = radial part - depends upon (n,l), the subshell of the electron.
Yl m (,) = angular part = spherical harmonic function
l

- depends upon l & ml, of the electron.

Notes:
2-D box:
n n (x,y) =
x y
n n (x,y) =
x y
n n (x,y) =
x y

nxx
nyy
2

sin
. or .

sin
Ly
Lx
Ly
nxx
nyy
4

sin

sin
. or .
Lx Ly
Lx
Ly
nxx
nyy
4

sin

sin
A
Lx
Ly
2
Lx

Where: A = area of 2-D box = Lx Ly .

3-D box:
n n n (x,y,z) =
x y z
. or .
n n n (x,y,z) =
x y z
. or .
n n n (x,y,z) =
x y z

2
Lx

2
Ly

nxx
nyy
nzz
2

sin
sin

sin
Ly
Lx
Ly
Lz

nxx
nyy
nzz
8

sin
sin

sin
Lx Ly Lz
Lx
Ly
Lz
nxx
nyy
nzz
8

sin
sin

sin
V
Lx
Ly
Lz

Where: V = volume of 3-D box = Lx Ly Lz .