Frequency dependent Raman scattering activities of BeH 2, MgH 2, CaH 2, SrH 2, and H 2O, H 2S, H 2Se, H 2Te, evaluated by the ab initio relativistic four component method Dirac–Hartree–Fock

Abstract

The dynamic Raman scattering activities and the molecular polarizabilities of hydrogen compounds from Groups 2 and 16, computed using the linear response theory based on the Dirac–Coulomb Hamiltonian, are presented in this paper. The all-electrons Dirac–Hartree–Fock results obtained were then compared with Hartree–Fock data to assess the differences between the dynamic polarizabilities and the scattering activities of these systems. As the atomic number of the central atom increased, we could observe the differences between the results of these two models. Only very few differences were observed between the absolute values of the polarizabilities of both of the models. However, for the scattering activity, HF and DHF values can differ up to 9.4% when the strongest Raman scatterings of the heaviest compounds are concerned.