Answer the second question. I bolded it.
2. A diatomic molecule is described by the following Hamiltonian matrix elements and overlap integrals:
H11=H22= -5eV
H21=H12= -1eV
S11=S22 =1
S12=S21= 0.1
Calculate the eigenenergies of the bonding and antibonding states. (8 points) State clearly which energy belongs to the bonding state and which energy belongs to the antibonding state. (2 points) If each partner has 1 valence electron, what is the HOMO-LUMO gap of the molecule? (2 points)
Since you need the answer of the highlighted part I have done it upto that portion only.
Answer the second question. I bolded it. 2. A diatomic molecule is described by the following...
Answer the first question. I bolded it. 2. A diatomic molecule is described by the following Hamiltonian matrix elements and overlap integrals: H11=H22= -5eV H21=H12= -1eV S11=S22 =1 S12=S21= 0.1 Calculate the eigenenergies of the bonding and antibonding states. (8 points) State clearly which energy belongs to the bonding state and which energy belongs to the antibonding state. (2 points) If each partner has 1 valence electron, what is the HOMO-LUMO gap of the molecule? (2 points)