Project No.

1 Graphical Simulation of Hydrogen Orbitals

Physics 115 Computational Physics -1L
Jay Lord V. Asedilla
Physics Division, Institution of Mathematical Sciences and Physics
University of the Philippines Los Baños

I. Introduction: II. Objective:

A mathematical function that describes
the wave-like behavior of an electron in an
atom is what we call atomic orbital, specifically
it can be said that it is the possible quantum
states of an individual electron in the electron
cloud around a single atom, as described by the
function. The orbital can known as either the
mathematical function or the region generated
with the function.
An atomic orbital is uniquely identified
by the values of the three quantum numbers,
and each set of the three quantum numbers
corresponds to exactly one orbital, but the
quantum numbers only occur in certain
combinations of values.
A hydrogen atom is an atom of the
chemical element hydrogen. It is composed of a
single negatively-charged electron circling a
single positively-charged nucleus of the
hydrogen atom. The nucleus of hydrogen
consists of only a single proton, or it may also
include one or more neutrons. The electron is
bound to the nucleus by the Coulomb force.
We use the wave functions to calculate
the probability distributions of the hydrogen
electrons. The position of the electron is spread
over space and is not well defined. We use the
radial wave function R to calculate radial
probability distributions of the electron Y for its
spherical harmonics.
The following are the objective if the project.
1.) To construct a valid algorithm for the
graphical simulation of the hydrogen
orbitals for the energy levels n
= 1, 2, ..., 5.
2.) To implement as a working computer
program the algorithm covered in
objective #1.
3.) To correctly explain the behavior of the
probability density function for the
hydrogen atom in relation to position,
and orbital angular momentum of the
electron with respect to the nucleus.
III. Program code:
Refer to Appendix A.
IV. Discussion of Algorithm:
The program code is composed of three
functions including the main function.
Essentially the main concern for the algorithm
of the program is the display function. In the
main function we just basically have the inputs
and some display concern, but they are not that
much important. The init function only
initializes the displaying window (screen), e.g.
the glOrtho which is an important one in terms
of displaying good view of the image.
Much of the programming comes to the
display function. The image which is the
hydrogen orbital is displayed using some
equations. To display the image, every points in
displaying window is generated with varying
color intensity depending on the probability
distribution that is given by the following
function.
This function is calculated through psi which is
given by:
Psi given on the formula is in terms of R and Y
(Radial wave function and Spherical Harmonics).
This R and Y were calculated manually before
inputting it into the program. The following
formulas were used for calculating R and Y.
Figure 1: Radial Wave Function for n=1 to n=3
The used formula was up to n = 5 for both
Radial and Spherical Harmonics because of the
project specification.
Figure 2: Normalized Spherical Harmonics formula
for n = 1 to n = 4
After knowing how the formulas were used now
how do we generate the points? Since the
formulas used (psi, R , Y) were in terms of r,
theta, and phi two for loop were used for r, and
theta, the element phi was neglected since phi
tags along with i in an exponential function,
doing psi star psi will cancel its existence on the
formula. The for loop of theta is from zero to its
minimum angel to cover a circle that is 2pi
while the for loop of r starts with zero up to rm
(rmax) depending on the size of the ortho.
Using glVertex code to generate points with the
coordinates x, y, 0 determined by the formula x
= sin(theta), and y = cos(theta). These formulas
were achieved by the using spherical coordinate
system conversion from cartitian coordinate.
The equation on x and y came from the
following formula with phi = 0:
We use Z instead of Y (spherical coordinate) for
a certain specification of view.

Switch-case code was used in selecting

the orbital to be view. One switch-case was
used for each n, l, and m quantum number to
select the certain orbital.

The display function also projects a

coordinate axis that its grid lines is terms of
bohr radius (a) and is scaled to times 5.

V. Program output:

Figure 4: n=2, l=0, m=0

Figure 3: n=1, l=0, m=0

Figure 5: n=2, l=1, m=0

Figure 6: n=2, l=1, m=1 Figure 8: n=3, l=1, m=0

Figure 7: n=3, l=0, m=0 Figure 9: n=3, l=1, m=1

Figure 10: n=3, l=2, m=0 Figure 12: n=3, l=2, m=2

Figure 11: n=3, l=2, m=1 Figure 13: n=4, l=0, m=0
Figure 14: n=4, l=1, m=0 Figure 16: n=4, l=2, m=0

Figure 15: n=4, l=1, m=1 Figure 17: n=4, l=2, m=1
Figure 18: n=4, l=2, m=2 Figure 20: n=4, l=3, m=1

Figure 19: n=4, l=3, m=0 Figure 21: n=4, l=3, m=2
Figure 22: n=4, l=3, m=3 Figure 24: n=5, l=1, m=0

Figure 23: n=5, l=0, m=0 Figure 25: n=5, l=1, m=1
Figure 26: n=5, l=2, m=0 Figure 28: n=5, l=2, m=2

Figure 27: n=5, l=2, m=1 Figure 29: n=5, l=3, m=0
Figure 30: n=5, l=3, m=1 Figure 32: n=5, l=3, m=3

Figure 31: n=5, l=3, m=2 Figure 33: n=5, l=4, m=0
Figure 34: n=5, l=4, m=1 Figure 36: n=5, l=4, m=3

Figure 35: n=5, l=4, m=2 Figure 37: n=5, l=4, m=4

VI. Discussion of the result:

The results show the distinction between

each energy states. The probability that an
electron can be found is high on the region with
brighter color while it is low or almost no
probability at the darker region.
 The principal quantum number n dictates
the number of the other quantum number (n < l
≤ |±m|). It is being observed from the results
that at n = (1-5), l = 0, m = 0 the display
illustrates a series rings and the number of ring
is equal to the n. This energy states resembles a
sphere in 3d plotting with the number of core
equal to n.
 Bransden, B.H.; C.J. Joachain (1983).
Physics of Atoms and Molecules.
London: Longman. ISBN 0-582-44401-2.
 Daintith, J. (2004). Oxford Dictionary of
Chemistry. New York: Oxford University
Press. ISBN 0-19-860918-3
 James G. Gilson (10 July 2008). "The
fine structure constant, a 20th century
mystery". Retrieved on 2008-07-15.

At n = (2-5), with l = (n-1) and m = ±(n-1)

the display will show a two oblong shape. As n
gets larger the gap between the two objects
becomes wider. At n = (3-5), with l = (n-2) and m
= ±(n-2) the display show 4 symmetric oval
shape that when n gets larger the object or the
distribution becomes wider. The number of
symmetric oval gets larger as l and m (l = |m|)
becomes smaller. The displayed object or
probability distribution of electron seems to
have some pattern. This can be observed in
every state.

VII. Conclusion:

The presented algorithm attached to this

paper has fulfil the objective of graphically
simulating the hydrogen orbital of energy level
n = 1 to 5. This was done through tough
validation of codes. The algorithm was
implemented and the results are shown on the
program output.

The last objective was yet to be achieved.

This is done through explaining the programs
output scientifically.

Reference:

 Griffiths, David J. (1995). Introduction to

Quantum Mechanics. Upper Saddle
River, NJ: Prentice Hall. ISBN 0-13-
111892-7.