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Physics 115 Computational Physics -1L

Jay Lord V. Asedilla

Physics Division, Institution of Mathematical Sciences and Physics

University of the Philippines Los Baños

A mathematical function that describes The following are the objective if the project.

the wave-like behavior of an electron in an

1.) To construct a valid algorithm for the

atom is what we call atomic orbital, specifically

graphical simulation of the hydrogen

it can be said that it is the possible quantum

orbitals for the energy levels n

states of an individual electron in the electron = 1, 2, ..., 5.

cloud around a single atom, as described by the 2.) To implement as a working computer

function. The orbital can known as either the program the algorithm covered in

mathematical function or the region generated objective #1.

with the function. 3.) To correctly explain the behavior of the

probability density function for the

An atomic orbital is uniquely identified hydrogen atom in relation to position,

by the values of the three quantum numbers, and orbital angular momentum of the

electron with respect to the nucleus.

and each set of the three quantum numbers

corresponds to exactly one orbital, but the

quantum numbers only occur in certain III. Program code:

combinations of values.

Refer to Appendix A.

A hydrogen atom is an atom of the

chemical element hydrogen. It is composed of a IV. Discussion of Algorithm:

single negatively-charged electron circling a

The program code is composed of three

single positively-charged nucleus of the

functions including the main function.

hydrogen atom. The nucleus of hydrogen

Essentially the main concern for the algorithm

consists of only a single proton, or it may also

of the program is the display function. In the

include one or more neutrons. The electron is

main function we just basically have the inputs

bound to the nucleus by the Coulomb force.

and some display concern, but they are not that

We use the wave functions to calculate much important. The init function only

the probability distributions of the hydrogen initializes the displaying window (screen), e.g.

electrons. The position of the electron is spread the glOrtho which is an important one in terms

over space and is not well defined. We use the of displaying good view of the image.

radial wave function R to calculate radial

Much of the programming comes to the

probability distributions of the electron Y for its

display function. The image which is the

spherical harmonics.

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.

given by:

(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.

for n = 1 to n = 4

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

Figure 1: Radial Wave Function for n=1 to n=3

while the for loop of r starts with zero up to rm

(rmax) depending on the size of the ortho.

The used formula was up to n = 5 for both Using glVertex code to generate points with the

Radial and Spherical Harmonics because of the coordinates x, y, 0 determined by the formula x

project specification. = 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.

the orbital to be view. One switch-case was

used for each n, l, and m quantum number to

select the certain orbital.

coordinate axis that its grid lines is terms of

bohr radius (a) and is scaled to times 5.

V. Program output:

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

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

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 Bransden, B.H.; C.J. Joachain (1983).

the number of the other quantum number (n < l Physics of Atoms and Molecules.

≤ |±m|). It is being observed from the results London: Longman. ISBN 0-582-44401-2.

Daintith, J. (2004). Oxford Dictionary of

that at n = (1-5), l = 0, m = 0 the display

Chemistry. New York: Oxford University

illustrates a series rings and the number of ring Press. ISBN 0-19-860918-3

is equal to the n. This energy states resembles a James G. Gilson (10 July 2008). "The

sphere in 3d plotting with the number of core fine structure constant, a 20th century

equal to n. mystery". Retrieved on 2008-07-15.

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:

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.

This is done through explaining the programs

output scientifically.

Reference:

Quantum Mechanics. Upper Saddle

River, NJ: Prentice Hall. ISBN 0-13-

111892-7.

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