ChE 554
E Term 2020
HW 1
Due:
Sunday May 24, 11:59 pm
1.
Answer the following about geometry optimization.
a.
Describe the basic goal of geometry optimization.
b.
Describe why geometry optimization is useful in molecular modeling.
c.
Describe in simple terms how geometry optimization algorithms work.
d.
Describe some potential challenges of geometry optimization.
2.
The following concern atomic orbitals.
a.
Plot the energy levels of the atomic orbitals (1s, 2s, etc.) for hydrogen.
b.
Draw the basic shapes of these orbitals. Be sure to label your x-y-z axes.
c.
Draw the basic shape and probability of an H
2
molecule in its ground state.
d.
Write out the mathematical functions representing the first three energy levels of
an H atom.
3.
Build the following molecules in WebMO: H
2
, acetic acid, benzene, cyclohexane,
bromoethane, and two other real molecules of your choice. Use Screen Capture (Alt-

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