Items for "Ab Initio Simulation"

Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO₃ Calcite

The static and high frequency dielectric tensors, Born effective charges, vibrational spectrum at the Γ point, TO-LO splitting and IR intensities of calcite CaCO₃ have been calculated with the periodic ab initio CRYSTAL program, with five different basis sets of increasing size and four different Hamiltonians (HF, LDA, PBE, B3LYP)...

Keywords: Vibrations, Calcite, IR Intensities, Ab Initio Simulation