ME 2733 Fall 2019

Homework #2
Handout 09/05/19, due 09/12/19

Reading assignment:
Callister/Rethwisch 9th edition, chapters 1, 2, and 3.
Supplemental materials on quantum mechanics (on Moodle)

Atomic structure:

- Electrons in atoms occupy energy states characterized by quantum numbers:

o n: principal quantum number
o l: orbital angular momentum quantum number
o m (ml): magnetic quantum number
o s (ms): electron spin quantum number

- Shell notation:

Principal quantum number n Shell

1 K
2 L
3 M
4 N
5 O
… …

- Spectroscopic notation:

Angular momentum quantum Sub-shell

number l
0 s
1 p
2 d
3 f
4 g
… …

- Electron spin:
ms = +1/2 (spin up)
-1/2 (spin down)

- Rules on atomic energy level quantum numbers

o n = 1, 2, 3, 4, …positive integers
o l = 0, 1, 2, 3, …n-1
o ml = -l, -l+1, -l+2,…0, 1, 2, …l
 - Rules for filling electron energy states in multi-electron atoms
o Lower n --> lower energy
o Same n, lower l --> lower energy
o Each (n, l, ml) level can accommodate 2 electrons (ms = +1/2 and -1/2)
o Energy levels fill from low to high energy

Problem 1. The atomic number of boron (B) is 5. Write the electronic structure of B.

Problem 2. The atomic number of silicon (Si) is 14.

2.1 Write the electronic structure of Si.
2.2 Identify filled shell(s), filled sub-shell(s), unfilled sub-shell(s), and open
shell(s).

Problem 3. The atomic number of potassium (K) is 19.

3.1 Write the electronic structure of K.
3.2 Identify whether the electronic level filling rule cited above is obeyed or
violated in the case of the K electronic structure.
3.3 Can you give a reason to the answer you provided in 3.2?

van der Waals bonding:

- Consisting of a longer-range attractive (dipole-dipole) interaction term

𝑉 𝑅 1 𝐴/𝑅 term and a shorter-range repulsive (Pauli repulsion)
interaction 𝑉 𝑅 1 𝐵/𝑅 term with n ~ 10-12.

- The Lennard-Jones potential gives one approximate representation of the total

energy of two atoms at separation R due to combined dipole attraction and
Pauli repulsion interactions:
𝑈 𝑅 4𝜖 ,
𝑤ℎ𝑒𝑟𝑒 4𝜖𝜎 𝐴 𝑎𝑛𝑑 4𝜖𝜎 𝐵.

Problem 4. The Lennard-Jones potential

4.1 Calculate the interatomic potential between two argon (Ar) atoms
separated by a distance of 4.0 Å (use 𝜖 0.997𝐾𝐽/𝑚𝑜𝑙 and 𝜎 3.40 Å.
4.2 Convert your answer from kJ/mol to eV/atom

Problem 5. The Lennard-Jones potential

Two molecules, separated by a distance of 3.0 Å, are found to have a 𝜎 value of 4.10 Å.
Be decreasing the separation distance between the two molecules to 2.0 Å, the
intermolecular potential between the two molecules became more negative. Does this
molecular interaction follow the Lennard-Jones potential? Why or why not?

Problem 6. Callister/Rethwisch 9th edition, 2.18

Problem 7. Callister/Rethwisch 9th edition, 2.22

Problem 8. Solve the three-dimensional quantum mechanical “particle in a box”
problem using the time-independent, non-relativistic Schroedinger’s equation:

ℏ𝟐
𝜵𝟐 𝑽 𝜳 𝑬𝜳,
𝟐𝒎

where 𝜳 𝜳 𝒙, 𝒚, 𝒛 is the wave function, ℏ 𝒉/𝟐𝝅 is the reduced Planck’s constant,

𝒅𝟐 𝒅𝟐 𝒅𝟐
and the gradient operator square 𝜵𝟐 in three dimensions is .
𝒅𝒙𝟐 𝒅𝒚𝟐 𝒅𝒛𝟐

The potential energy V(x, y, z) takes the form,

0 𝑥 𝑎
𝑉 𝑥, 𝑦, 𝑧 0, 0 𝑦 𝑎,
0 𝑧 𝑎
𝑉 𝑥, 𝑦, 𝑧 ∞, 𝑜𝑡ℎ𝑒𝑟𝑤𝑖𝑠𝑒.

That is, the inside of the box forms a cube in the x-y-z three dimensional space

0 𝑥 𝑎
𝑐𝑢𝑏𝑒 0 𝑦 𝑎.
0 𝑧 𝑎

8a) How many quantum numbers characterize the stationary energy states of this
system?

8b) What are the energies of the stationary states of this system?

8c) Sketch the wave functions for the lowest energy state.

Hints for Problem 8:

1. Consult your class notes
2. Read the handout material on quantum mechanics;
3. Wave function is zero in regions where V is infinite;
4. Wave function is continuous at the boundary between regions of infinite and finite V.