Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane

► The temperature and frequency effects on dipole-quadrupole polarizabilities are studied. ► Temperature effects are incorporated by BOMD simulations recorded up to 100 ps. ► The dynamic dipole-quadrupole polarizabilities are calculated along these trajectories. ► The adamantane polarizability increases significantly with temperature compared to P4. ► The main reason for discrepancy between theory and experiment for adamantane is been identified.