Question

How do you calculate molecular orbital theory?

Answer 1

1. Molecular orbital theory is defined as a region in space associated with nuclei of bonded atoms in a molecule where the probability of finding a electron is maximum.
2. Molecular orbitals are formed in order of increasing energies.
3. These orbitals must have maximum two electrons and should have opposite spin.
4. Bonding orbitals formed by the linear combination of atomic orbitals having same direction while antibonding orbitals are formed by the linear combination of atomic orbitals having different direction
5. A pair of electrons in degenerate molecular orbitals does not takes place until each of them has one electron each.
6. The diagram given below explains the formation of molecular orbitals for ${\mathrm{H}}_2$

Bond order $=$(No. of electrons in bonding orbital $-$ No. of electrons in antibonding orbital)$/2$

Bond order for ${\mathrm{H}}_2$ $$\begin{gathered} =\frac{2-0}{2} \\ =1 \end{gathered}$$