(a) Set up the Secular Determinant and solve for the energy of the Bonding and Anti-Bonding Orbitals

題組內容

2. The bonding in Hydrogen Iodide (HI) can be described by a two orbital interaction between the 1s orbital on Hydrogen and the 5p orbital on lodine. The Hamiltonian matrix clements (coulomb integrals, exchange integral and overlap integral) are:

Assume that the molecular wave function is:

3. Consider a transition between the ground state (Ψ0) and the i'th excited state. Time dependent perturbation theory can be used to show that the intensity of the absorption is proportional to the square of the "transition moment",. The x, y and z components of the transition moment are: .In the case of Carbene, it has C2v symmetry has 8 electrons and the Triplet Ground state takes the electronic configuration (a1)2(a1)2(b2)2(a1)1(a1)1 as shown in the following diagram where the shape of the molecular orbital are also includedPlease determine if the electronic transition (only the highest two unpairedelectrons are shown and the paired inner orbitals are neglected) is UV allowedor forbidden.For your information, the character table for C2V symmetry is:

題組內容

(a) Set up the Secular Determinant and solve for the energy of the Bonding and Anti-Bonding Orbitals

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