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CH111 Tutorial 5 2024

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11 views1 page

CH111 Tutorial 5 2024

Uploaded by

rithvikgb2007
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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CH 111 Tutorial 5

Please solve these problems BEFORE the tutorial session

1. Write the general (complete) Hamiltonian for an n electron atom with nuclear charge Z. Write
the Hamiltonian for a molecule with m nuclei (same charge Z) and n electrons, under Born-
Oppenheimer Approximation.

2. What is orbital approximation? Does it involve neglect of the inter-electronic repulsion?

3. Why are 2-electron spin-functions α(1)b(2) or b(1)α(2) not acceptable? Consider the following
slater determinant for a two electron system. Comment whether this is a valid wavefunction
for He atom in one of it’s excited states.
2𝑠(1)𝛼 (1) 3𝑠(1)𝛽(1)
𝜓 = 1& ' '
√2 2𝑠(2)𝛼(2) 3𝑠(2)𝛽(2)

4. Evaluate the spin wavefunctions of He atom in an excited state where the 2 electrons are in
two different orbitals. Write the Slater determinant for the singlet wavefunction.

5. For He atom write the average energy in terms of Hydrogenic energy terms and an expectation
value of electron-electron repulsion operator.

6. Consider a system of three non-interacting electrons that are confined to move in a one-
dimensional infinite potential well of length 𝑙: 𝑉(𝑥) = 0 𝑓𝑜𝑟 0 < 𝑥 < 𝑙 𝑎𝑛𝑑 𝑉(𝑥) = ∞ for
other values of x. Determine the energy and wave function of the ground state and the first
excited state. Write down the wave function as a slater determinant with explicit spatial and
spin parts.

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