CHEM 442 HR Exam 2 Pt. 3 - B.O. Principle And
VB/MO Theory Questions And Answers Latest
Update
What is the B.O. approximation?
- First, what type of molecules do you use it for?
- For polyatomic molecules, we use approximate separation of variables
between the nuclear and electronic variables
-- First solve electronic schrodinger equation
-- Then nuclear shrodinger equation
What is the full molecular hamiltonian for the B.O. principle?
KKCCC
For BO approx, what is the electronic schrodinger equation?
e + e + e-n
For BO approx, what is the nuclear schrodinger equation?
, Solution 2024/2025
Pepper
What is a parameter versus a variable?
- E.G. What is a parameter in the electronic Schrodinger equation?
- parameters are fixed, variables vary!
- an parameter in electronic schordinger equation is nuclear coordinate!
What is the potential energy surface?
- effective potentials that nuclei feel. One PES for each electronic state!
- coulomb + electronic
Why is it justified that in the electronic S.E. for the BO Approx that nuclei is
held fixed?
CAUSE NUCLEUS IS 1800+ times heavier than an electron!
What chemical concepts can you get from the BO approximation?
Equilibrium molecular structures, binding and dissociation energies,
vibration and rotational energy levels!
How many dynamical degrees of freedom does a polyatomic molecule
have?
- What are they split up into?
- Electronic structure - "3n"
- Nuclear Dynamics - "3N"
so in total.... 3(n+N)
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