Sunday

March 29, 2015

March 29, 2015

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.

**Answer this Question**

**Related Questions**

chemistry (Bohr model) - The second ionization energy of He is almost exactly ...

Chem - What simplifying assumptions do we usually make in working problems ...

Chem - It is possible to determine the ionization energy for hydrogen using the ...

chem - What is the pH ( 3 significant digits) of a 0.01 M solution of sulfuric ...

chemestry - write a chemical equation for an atom losing a third electron. would...

Chem - Which group shows the correct order of first ionization energy? Ca > ...

chemistry - Posted by lyne on Tuesday, March 25, 2008 at 11:44pm. What is the pH...

chemistry - What is the difference between the ionization energy of inner-shell ...

Chemistry - Suppose that a PES experiment is performed in which mercury vapor is...

Chemistry - Periodic Table+IE(check+help) - The following data lists the ...