Quantum Chemistry

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Provide brief, but concise explanations or proofs for the following:
1. Quantum mechanical operators
a. Explain their importance in quantum chemistry.
b. What is meant by non
2. Wavefunctions
a. What type of wavefunction
behavior of a quantum particle?
b. What mathematical conditions must be satisfied by these?
c. Among the criteria
these criteria are not met.
3. Degeneracy
a. Correlate this with

b. Under what conditions is it observable?
4. Give 2 reasons why a transformation from Cartesian coordinates to spherical polar
coordinates is desirable for a QM treatm
5. What is meant by the Born
6. What is the variational principle? Why is it important in quantum chemistry?
7. What is the Morse potential function & why is it a useful tool in quantum chemistry?
8. Huckel MO
a. What are its simplifying assumptions?
b. For the assigned molecule, set up the interaction matrix.
c. Evaluate the energies of the corresponding MOs
d. Write down the normalized wavefunction
e. Identify each ir-active
f. Calculate the frequency corresponding to the peak.
g. Compare your values with those published in
differences.
Hilario
geranial
Useful data:

Single bond
5 10

Finals-g
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Provide brief, but concise explanations or proofs for the following:
Quantum mechanical operators
Explain their importance in quantum chemistry.
What is meant by non-commuting operators?
What type of wavefunction is acceptable as a trial function for describing
behavior of a quantum particle?
What mathematical conditions must be satisfied by these?
Among the criteria, discuss the physical consequences that result
these criteria are not met.
with the Schrdinger equation & give an example
in the lecture.
Under what conditions is it observable?
a transformation from Cartesian coordinates to spherical polar
desirable for a QM treatment of a 2-particle system.
What is meant by the Born-Oppenheimer approximation? What is its basis?
What is the variational principle? Why is it important in quantum chemistry?
What is the Morse potential function & why is it a useful tool in quantum chemistry?
are its simplifying assumptions?
the assigned molecule, set up the interaction matrix.
the energies of the corresponding MOs
the normalized wavefunction for each MO.
active peak.
the frequency corresponding to the peak.
values with those published in the literature. Rationalize
Mora Roderno

limonene
C
O
C H
2
carvone
Double bond
10

can be a true master. For this reason, mastery demands ALL of a can be a true master. For this reason, mastery demands ALL of a can be a true master. For this reason, mastery demands ALL of a can be a true master. For this reason, mastery demands ALL of a
for describing
consequences that result when each of
a transformation from Cartesian coordinates to spherical polar
basis?
What is the variational principle? Why is it important in quantum chemistry?
What is the Morse potential function & why is it a useful tool in quantum chemistry?
ationalize any
oderno
CH
3
CH
3