University of Connecticut

DigitalCommons@UConn
Chemistry Education Materials Department of Chemistry
2-6-2007
The Laplacian in Spherical Polar Coordinates
Carl W. David
University of Connecticut, Carl.David@uconn.edu
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Recommended Citation
David, Carl W., "The Laplacian in Spherical Polar Coordinates" (2007). Chemistry Education Materials. Paper 34.
http://digitalcommons.uconn.edu/chem_educ/34
The Laplacian in Spherical Polar Coordinates
C. W. David
Department of Chemistry
University of Connecticut
Storrs, Connecticut 06269-3060
(Dated: February 6, 2007)
I. SYNOPSIS
In treating the Hydrogen Atoms electron quantum me-
chanically, we normally convert the Hamiltonian from its
Cartesian to its Spherical Polar form, since the problem is
variable separable in the latters coordinate system. This
reading treats the brute-force method of eecting the
transformation of the kinetic energy operator, normally
called the Laplacian, from one to the other coordinate
systems.
II. PRELIMINARY DEFINITIONS
We start with the primitive denitions
x = r sin cos
y = r sin sin
and
z = r cos
and their inverses
r =
_
x
2
+ y
2
+ z
2
= cos
1
z
r
= cos
1
z
_
x
2
+ y
2
+ z
2
and
= tan
1
y
x
and attempt to write (using the chain rule)

x
=
_
r
x
_
y,z
_

r
_
,
+
_

x
_
y,z
_

_
r,
+
_

x
_
y,z
_

_
r,
and

y
=
_
r
y
_
x,z
_

r
_
,
+
_

y
_
x,z
_

_
r,
+
_

y
_
x,z
_

_
r,
and

z
=
_
r
z
_
x,y
_

r
_
,
+
_

z
_
x,y
_

_
r,
+
_

z
_
x,y
_

_
r,
III. PRELIMINARY PARTIAL DERIVATIVES
The needed (above) partial derivatives are:
_
r
x
_
y,z
= sin cos (3.1)
_
r
y
_
x,z
= sin sin (3.2)
_
r
z
_
x,y
= cos (3.3)
and we have as a starting point for doing the terms,
Typeset by REVT
E
X
d cos = sin d =
dz
r
+ z d
_
1
r
_
=
dz
r
z
_
1
r
2
_
dr
=
dz
r

z
r
2
1
r
(xdx + ydy + zdz) (3.4)
so that, for example (when dy = dz = 0) we have
sin d =
z
r
2
x
r
dx
which is
sin d =
r cos
r
2
sin cos dx =
r
2
_
1 cos
2

_
r
3
dz
so that
_

x
_
y,z
=
cos cos
r
(3.5)
_

y
_
x,z
=
cos sin
r
(3.6)
but, for the z-equation, we have
sin d =
dz
r

z
r
2
1
r
zdz
which is
sin d =
_
1
r

z
2
r
3
_
dz =
r
2
z
2
r
3
dz
sin d =
_
1
r

z
2
r
3
_
dz =
r
2
sin
2

r
3
dz
so one has
_

z
_
x,y
=
sin
r
(3.7)
Next, we have (as an example)
tan =
sin
cos
= tan
1
y
x
and taking the partial derivatives on both sides, we ob-
tain
1
cos
d(sin ) +
sin
cos
2

d(cos )
so
_
1 +
sin
2

cos
2

_
d =
dy
x

y
x
2
dx
or
_
1
cos
2

_
d =
dy
x

y
x
2
dx
so, after multiplying across by cos
2
leads to (at constant
x)
_

y
_
x,z
=
cos
r sin
(3.8)
and (at constant y)
_

x
_
y,z
=
sin
r sin
(3.9)
_

z
_
x,y
= 0 (3.10)
IV. THE FIRST PARTIAL DERIVATIVE
TERMS
Given these results (above) we write

z
= cos

r

_
sin
r
_

(4.1)
and

y
= (sin sin )

r
+
_
cos sin
r
_

+
_
cos
r sin
_

(4.2)
and

x
= (sin cos )

r
+
_
cos cos
r
_

+
_

sin
r sin
_

(4.3)
V. GATHERING TERMS TO FORM THE
LAPLACIAN
From Equation 4.1 we form

2
z
2
= cos

_
cos

r

_
sin
r
_

r

_
sin
r
_

_
cos

r

_
sin
r
_

(5.1)
while from Equation 4.2 we obtain

2
y
2
= (sin sin )

_
sin sin

r
+
_
cos sin
r
_

+
_
cos
r sin
_

r
_
r
+
_
cos sin
r
_

_
sin sin

r
+
_
cos sin
r
_

+
_
cos
r sin
_

+
_
cos
r sin
_

_
sin sin

r
+
_
cos sin
r
_

+
_
cos
r sin
_

(5.2)
and from Equation 4.3 we obtain

2
x
2
= (sin cos )

_
sin cos

r
+
_
cos cos
r
_

_
sin
r sin
_

_
r
+
_
cos cos
r
_

_
sin cos

r
+
_
cos cos
r
_

_
sin
r sin
_

_
sin
r sin
_

_
sin cos

r
+
_
cos cos
r
_

_
sin
r sin
_

(5.3)
Expanding, we have

2
z
2
= cos
2

2
r
2
+
cos sin
r
2

sin cos
r

2
r

_
sin
r
__
sin

r
cos

sin cos
r
2

+
_
sin
r
_
2

2
(5.4)
while for the y-equation we have

2
y
2
= sin
2
sin
2

2
r
2
(5.5)
+sin sin
_
+
_
cos sin
r
2
_

+
_
cos sin
r
_

2
r
_
(5.6)
+sin sin
__

cos
r
2
sin
_

+
_
cos
r sin
_

2
r
_
(5.7)
+
_
cos sin
r
__
cos sin

r
+ sin sin

2
r
_
(5.8)
+
_
cos sin
r
__

_
sin sin
r
_

+
_
cos sin
r
_

2

2
_
(5.9)
+
_
cos sin
r
__

_
cos cos
r sin
2

+
_
cos
r sin
_

2

_
(5.10)
+
_
cos
r sin
__
sin cos

r
+ sin sin

2
r
_
(5.11)
+
_
cos
r sin
__
+
_
cos cos
r
_

+
_
cos sin
r
_

2

_
(5.12)
+
_
cos
r sin
__

_
sin cos
r sin
_

+
_
cos
r sin
_

2

2
_
(5.13)
and nally

2
x
2
= (sin cos ) sin cos

2
r
2
+(sin cos )
_

_
cos cos
r
2
_

+
_
cos cos
r
_

2
r
_
(5.14)
(sin cos )
_

_
sin
r
2
sin
_

+
_
sin
r sin
_

2
r
_
(5.15)
+
_
cos cos
r
__
cos cos

r
+ sin cos

2
r
_
(5.16)
+
_
cos cos
r
__

_
sin cos
r
_

+
_
cos cos
r
_

2

2
_
(5.17)
+
_
cos cos
r
__
+
_
sin
r sin
2

_
sin
r sin
_

2

_
(5.18)

_
sin
r sin
__
sin sin

r
+ sin cos

2
r
_
(5.19)

_
sin
r sin
__

_
cos sin
r
_

+
_
cos cos
r
_

2

_
(5.20)

_
sin
r sin
__

_
cos
r sin
_

_
sin
r sin
_

2

2
_
(5.21)
Now, one by one, we expand completely each of these
three terms. We have

2
z
2
= cos
2

2
r
2
(5.22)
+
cos sin
r
2

(5.23)

sin cos
r

2
r
(5.24)
+
_
sin
2

r
_

r
(5.25)

_
sin cos
r
_

2
r
(5.26)
+
sin cos
r
2

(5.27)
+
_
sin
2

r
2
_

2

2
(5.28)
and, for the y-equation:

2
y
2
= sin
2
sin
2

2
r
2
(5.29)
(5.6) +
_
sin cos sin
2

r
2
_

(5.30)
+
_
cos sin sin
2

r
_

2
r
(5.31)
(5.7)
_
sin cos
r
2
_

(5.32)
+
_
cos sin
r
_

2
r
(5.33)
(5.8) +
_
cos
2
sin
2

r
_

r
(5.34)
+
_
cos sin sin
2

r
_

2
r
(5.35)

_
sin cos sin
2

r
2
_

(5.36)
(5.9) +
_
cos
2
sin
2

r
2
_

2

2
(5.37)

_
cos
2
cos sin
r sin
2

(5.38)
+
_
cos cos sin
r
2
sin
_

2

(5.39)
(5.10) +
_
cos
2

r
_

r
(5.40)
+
_
cos sin
r
_

2
r
(5.41)
+
_
cos
2
cos
r
2
sin
_

(5.42)
(5.12) +
_
cos cos sin
r
2
sin
_

2

(5.43)
(5.13)
_
cos
2
sin
r sin
2

(5.44)
+
_
cos
2

r
2
sin
2

_

2

2
(5.45)
and nally, for the x-equation, we have

2
x
2
= sin
2
cos
2

2
r
2
(5.46)
(5.14)
_
sin cos cos
2

r
2
_

(5.47)
(5.14) +
_
sin cos cos
2

r
_

2
r
(5.48)
_
cos sin
r
2
_

(5.49)

_
sin cos
r
_

2
r
(5.50)
(5.15) +
_
cos
2
cos
2

r
_

r
(5.51)
+
_
sin cos cos
2

r
_

2
r
(5.52)
(5.15)
_
sin cos cos
2

r
2
_

(5.53)
+
_
cos
2
cos
2

r
2
_

2

2
(5.54)
(5.16) +
_
cos cos
r
__
cos sin
r sin
_

(5.55)

_
sin cos cos
r
2
sin
_

2

(5.56)
(5.17)
_
sin
2

r
_

r
(5.57)

_
sin cos
r
_

2
r
(5.58)
(5.19) +
_
cos sin
2

r
2
sin
_

(5.59)

_
cos sin cos
r
2
sin
_

2

(5.60)
(5.20) +
_
sin cos
r sin
2

(5.61)
+
_
sin
2

r
2
sin
2

_

2

2
(5.62)
Gathering terms as coecients of partial derivatives,
we obtain (from Equations 5.22, 5.29 and 5.46)

2
r
2
_
cos
2
+ sin
2
sin
2
+ sin
2
cos
2

2
r
2
and (from Equations 5.23, 5.26, 5.30, 5.36, 5.42, 5.47,
5.53, and 5.59)

_
+
cos sin
r
2
+
sin cos
r
2

sin cos sin
2

r
2

sin cos sin
2

r
2
+
cos
2
cos
r
2
sin

sin cos cos

2

r
2

sin cos cos
2

r
2
+
cos sin
2

r
2
sin
_

cos
r
2
sin

(5.63)
while we obtain from Equations 5.28, 5.37, and 5.54:

2
_
sin
2

r
2
+
cos
2
sin
2

r
2
+
cos
2
cos
2

r
2
_

1
r
2

2
(5.64)
From Equations 5.25, 5.34, 5.40, 5.51, 5.57,

r
_
+
sin
2

r
+
cos
2
sin
2

r
+
cos
2

r
+
cos
2
cos
2

r

sin
2

r
_

2
r

r
(5.65)
From Equations 5.32, 5.38, 5.44, 5.49, 5.55 and 5.61 we obtain

sin cos
r
2

cos
2
cos sin
r sin
2

cos
2
cos sin
r sin
2

+
cos sin
r
2
+
_
cos cos
r
_
+
_
cos cos
2
sin
r
2
sin
_
+
sin cos
r sin
2

_
0 (5.66)
From Equations 5.45 and 5.62 we obtain

2
_
cos
2

r
2
sin
2

+
sin
2

r
2
sin
2

_
1
r
2
sin
2

_

2

2
(5.67)
The mixed derivatives yield, rst, from Equations 5.33, 5.41, 5.50, and 5.58 leading to

2
r
_
cos sin
r
+
cos sin
r

sin cos
r

sin cos
r
_
0 (5.68)
From Equations 5.24, 5.27, 5.35, 5.31 5.52, 5.48

2
r
_

sin cos
r

sin cos
r
+
cos sin sin
2

r
+
sin cos cos
2

r
+
cos sin sin
2

r
+
sin cos cos
2

r
_
0 (5.69)
From Equations 5.39 5.43 5.56 5.60

_
cos cos sin
r
2
sin
+
cos sin
r
2
sin

_
sin cos cos
r
2
sin
_

_
cos sin cos
r
2
sin
__
0 (5.70)
Gathering together the non-vanishing terms, we obtain

2
r
2
+
2
r

r
+
1
r
2

2
+
cos
r
2
sin

+
1
r
2
sin
2

2
which is one of the two classic forms for
2
. The other
is
1
r
2

_
r
2
r
_
r
+
1
r
2
sin
2

_
sin

_
sin

+

2

2
_
VI. MAPLE EQUIVALENT
A. Example 1
Here is a set of Maple instructions adjusted from the
2-dimensional code [1] for our 3-dimensional case, which
will get you the same result:
restart;
f:=g(r,theta,phi);
tx :=
sin(theta)*cos(phi)*diff(f,r)+((cos(theta)*cos(phi))/r)*diff(f,theta)
-(sin(phi)/(r*sin(theta)))*diff(f,phi);
tx2:=expand(
sin(theta)*cos(phi)*diff(tx,r)+((cos(theta)*cos(phi))/r)*diff(tx,theta)
-(sin(phi)/(r*sin(theta)))*diff(tx,phi));
ty :=
sin(theta)*sin(phi)*diff(f,r)+((cos(theta)*sin(phi))/r)*diff(f,theta)
+(cos(phi)/(r*sin(theta)))*diff(f,phi);
ty2:=expand(sin(theta)*sin(phi)*diff(ty,r)+((cos(theta)*sin(phi))/r)
*diff(ty,theta)+(cos(phi)/(r*sin(theta)))*diff(ty,phi));
tz := cos(theta)*diff(f,r)
-(sin(theta)/r)*diff(f,theta);
tz2 := expand(cos(theta)*diff(tz,r)-(sin(theta)/r)*diff(tz,theta));
del := tx2+ty2+tz2:
del := algsubs( cos(theta)^2=1-sin(theta)^2, del ):
del := expand(algsubs( cos(phi)^2=1-sin(phi)^2, del ));
B. Example 2
Here is another version of the same thing:
>
#CARTESIAN TO SPHERICAL POLAR
>
restart;
>
with(plots):
Warning, the name changecoords has been redefined
>
uu:=u(sqrt(x^2+y^2+z^2),arccos(z/sqrt(x^2+y^2+z^2)),arctan(y,x));
uu := u(
_
x
2
+ y
2
+ z
2
, arccos(
z
_
x
2
+ y
2
+ z
2
), arctan(y, x))
>
ux:=diff(uu,x):
>
uy:=diff(uu,y):
>
uz:=diff(uu,z):
>
uxx:=diff(ux,x):
>
uyy:=diff(uy,y):
>
uzz:=diff(uz,z):
>
Lapu:=simplify(uxx+uyy+uzz):
>
assume(r,positive);
>
Lapu:=simplify(subs(x=r*sin(theta)*cos(phi),
>
y=r*sin(theta)*sin(phi),
>
z = r*cos(theta),
>
arctan(sin(theta)*sin(phi),sin(theta)*cos(phi))=phi,
>
arccos(cos(theta))=theta,
>
Lapu),trig):
>
Lapu := subs(arctan(sin(theta)*sin(phi),sin(theta)*cos(phi))=phi,
>
arccos(cos(theta))=theta,
>
Lapu):
>
Lapu := algsubs(-1+cos(theta)^2=-sin(theta)^2,Lapu):
>
Lapu:=expand(Lapu);
Lapu :=
D
2
(u)(r, , ) sin()
2
cos()
r
2
(sin()
2
)
(3/2)
+
D
2, 2
(u)(r, , )
r
2
+
D
3, 3
(u)(r, , )
r
2
sin()
2
+
2 D
1
(u)(r, , )
r
+ D
1, 1
(u)(r, , )
It takes some getting used to Maple notation to see that
this is the expected result.
VII. COMMENTS
The reader should be aware that the brute force meth-
ods used here are primitive in the extreme, and that there
are better ways to carry out the transformation from
Cartesian to Spherical Polar (and indeed any orthogo-
nal) coordinate system.
[1] Mathias Kawski, http://math.la.asu.edu/kawski/MAPLE/MAPLE.html