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11 Nov 2019

Please calculate the molecular orbitals (MOs) of PCl3 and AlCl3, and do the sets of MO diagram to compare the shapes of MOs and relative energy level

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Sixta Kovacek
Sixta KovacekLv2
11 Feb 2019

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Related questions

Solve the secular determinant for butadiene to obtain the MO energies. Pictorially depict the molecular

orbital shapes and draw the energy level diagram of the MOs.

(a) Draw an MO energy-level diagram for the MOs that would arisein a diatomic molecule from the combination of unhybridized dorbitals. Label the AOs being combined and the resulting MOs. Letthe z-axis lie along the σ bond.
(b) Sketch the shape of each of these orbitals.

1. In this problem, you will construct molecular orbitals for the triatomic molecule H3 in the isosceles triangular geometry. The molecular orbitals will be constructed from a linear combinations of the 1s atomic orbitals:

Ψ(r) = c11sA(r) + c21sB (r) + c31sC (r)

The nuclei are labeled A, B, and C.

a) How many MOs will be formed?
b) Draw the MO energy levels ( straight lines corresponding to the energy levels, not the full MO diagram) and sketches of the corresponding MOs. Make sure your MO sketches agree with the molecular symmetry.
c) Now assume that the two longer bonds further increase in length, and the other bond de- creases in length. Describe how the changes in bond lengths will change the energy of each of your MOs.
d) Label the molecular orbitals ψ1, ψ2, ...ψn. Draw the corresponding stick diagram showing the occupancy of the molecular orbitals with arrows.
e) Write the three-electron independent particle wave function Ψ(r1, r2, r3, σ1, σ2, σ3) for the H3 molecule in the ground state in the form of a Slater determinant in terms of the MOs ψn and the electron spin wavefunctions α and β (recall that σn are spin variables). You do not have to expand the determinant.

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