Question

(a) Give the secular equations for the coefficients cA and cB in the wavefunction Î¨ = cAÎ¦A + cBÎ¦B. Where A and B are the atomic orbital wavefunctions of atom A and atom B respectively. (b) Determine the energies of the bonding and antibonding molecular orbitals from the secular equations in terms of the Coulomb integrals, resonance integral, and overlap integral. (c) What are the energies of the bonding and antibonding molecular orbitals for a homonuclear diatomic molecule? (d) What are the energies of the bonding and antibonding molecular orbitals for a heteronuclear diatomic molecule, in which the difference in the energy of the interacting atomic orbitals is large? Hint: apply the zero overlap approximation. (e) Calculate the energies of the bonding and antibonding molecular orbitals for XeF. The ionization energy of Xe (5p) and F (2p) electrons are 12.1 eV and 17.4 eV, respectively. Use Î² = -1.5 eV and S = 0.

          (a) Give the secular equations for the coefficients cA and cB in the wavefunction Î¨ = cAÎ¦A + cBÎ¦B. Where A and B are the atomic orbital wavefunctions of atom A and atom B respectively.
(b) Determine the energies of the bonding and antibonding molecular orbitals from the secular equations in terms of the Coulomb integrals, resonance integral, and overlap integral.
(c) What are the energies of the bonding and antibonding molecular orbitals for a homonuclear diatomic molecule?
(d) What are the energies of the bonding and antibonding molecular orbitals for a heteronuclear diatomic molecule, in which the difference in the energy of the interacting atomic orbitals is large? Hint: apply the zero overlap approximation.
(e) Calculate the energies of the bonding and antibonding molecular orbitals for XeF. The ionization energy of Xe (5p) and F (2p) electrons are 12.1 eV and 17.4 eV, respectively. Use Î² = -1.5 eV and S = 0.

Added by Pamela S.

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