A complete description of the electric dipole moment, polarizability, and hyperpolarizability tensors of hydrogen peroxide

Abstract

We report a complete description of the electric dipole moment tensor (μα), dipole polarizability (ααβ), first (βαβγ), and second (γαβγδ) dipole hyperpolarizability tensors of hydrogen peroxide. All the independent components of the four tensors are extracted from self-consistent field (SCF) and Mo/ller–Plesset perturbation theory (MP) calculations of the energy of the molecule perturbed by a static homogeneous electric field. Electron correlation decreases the dipole moment and increases the dipole polarizability of the molecule, has a strong effect on the first dipole hyperpolarizability and an even stronger effect on the second dipole hyperpolarizability. The best values of the permanent dipole moment and the mean polarizabilities ᾱ, β̄, and γ̄ obtained in this work are 0.6165 ea0, 14.95 e2a20E−1h, −8.56 e3a30E−2h, and 1601 e4a40E−3h, respectively.