Wednesday

November 26, 2014

November 26, 2014

Posted by **Rebecca** on Thursday, November 29, 2012 at 5:07pm.

(i) Calculate the exactly correct value of the third ionization potential. Hint: What kind

of species is Li+2? Give the result in atomic units (hartree).

(ii) Use the above information to determine the exact ground-state energy of Li+. Again,

give the answer in atomic units.

Next you will calculate the ground-state energy of Li+ variationally, using the trial function

psi(r1,r2) = psi1s(Z)(r1)psi1s(Z)(r2), with psi1s(Z)(r) a 1s orbital for nuclear charge Z.

(iii) Write out W(Z), the expectation value of the Li+ Hamiltonian with the trial function. Your answer will contain various integrals, which you can evaluate with information

from either of your textbooks. Cite book and page/eqn number for integrals that you use.

(iv) Plot W(Z) versus Z and determine Z and W(Z) at the minimum. Determine the

variational estimate of the ground-state energy of Li+. Compare this result to the correct

value in (ii). Do the approximate and correct energies show the expected relationship to

each other? Discuss the physical signi cance of your value of Zmin.

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