Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states

Abstract

We report ab initio energies, dipole moments and dipole polarizabilities for the ground and five lowest electronic excited singlet states of azulene. Ground state properties were calculated using the HF and B3LYP models, whilst excited states were modelled using CIS and CIS(D). Our dipole moment polarity agrees with experiment, but the numerical agreement is qualitative. The ground state dipole polarizabilities agree with experiment and with other theoretical studies. The excited state polarizabilities are consistent with the sparse experimental data and we predict immensely enhanced dipole polarizabilities for the higher excited states.