Ab Initio Study of the Dipole Hyperpolarizabilities of Uracil

Abstract

Hartree-Fock and MP2 calculations for the dipole moment μ and the dipole polarizabilities of uracil, using optimized geometries, and the 6-31+G(d,p) and 6-31+G(d^*,p) (d = 0.05) basis sets, have been performed. The experimental μ of uracil is reproduced with the MP2/6-31++G(3d,3p) methodology. The calculated values of dipole polarizability α are consistent with MP2 calculations of literature. Prediction for the β first- and γ second-hyperpolarizabilities of uracil are reported. Comparison to MP2 calculations between the employed basis sets, shows that 6-31+G(d^*,p) results leads to values of the β_v and γ_ave that are 20 % and 42 % larger than the obtained with the standard basis set. The proposed values for these properties of uracil are 45.1 au and 12787 au, respectively.