Molecular orbital theory

    1) Determine the radial part of the wavefunction for a H2 molecule, using the LCAO approach. Plot the following on a single axis, using Excel: a) The individual 1s atomic orbitals b) The bonding molecular orbital (sum) c) The antibonding molecular orbital (difference) 2) Plot the sum of the probability distributions (ψ2 ) for the individual 1s orbitals and the probability distributions for b) and c) on a single axis. Use Excel. 3) Using numerical integration: a) Normalize the probability distributions of the bonding and antibonding orbitals. HINT: start by calculating the area under the unnormalized probability distributions. b) Plot the normalized bonding and antibonding orbitals on a single axis, using Excel. c) Evaluate the probability of finding an electron in the internuclear region for the bonding and antibonding orbitals using the normalized probability distributions.* 4) Comment on the significance of the result from 3) part c). Problem 2 For the molecule shown on the right: 1) If X is a second-row element, use group theory to determine the atomic orbitals that comprise the hybrid orbitals of the molecule. 2) If X is a third-row element, list all the possible atomic orbital combinations with n = 3 that could produce a suitable hybrid orbital. 3) Discuss how the choice of axis system affects your answer above.