Question

a) Let's think about the excited states of it in linear combination of as and 3d atomic orbitals. Write all possible total wave functions of this configuration. for the following Hz. In this the wave b) Write all possible wave functions excited state of diatomic molecule of question, do not use matrix to express function. is Hb Ha

Answer 1

a)

(i) $\psi$1 = $\phi$2s + $\phi$3d (Bonding wave function)

(ii) $\psi$2 = $\phi$2s - $\phi$3d (Antibonding wave function)

Where $\psi$1 and $\psi$2 are the molecular orbital wave functions; $\phi$2s and $\phi$3d are the atomic orbital wave functions of 2s and 3d of the two hydrogen atoms in the excited state of H2⁺ ion.

b)

(i) $\psi$1 = $\phi$1s + $\phi$3d (Bonding wave function)

(ii) $\psi$2 = $\phi$1s - $\phi$3d (Antibonding wave function)

Where $\phi$1s and $\phi$3d are the atomic orbital wave functions of 1s and 3d of the hydrogen atoms in the ground state of H2 molecule.