Relativistic Four-Component DFT Calculations of Vibrational Frequencies.

ABSTRACT: We investigate the effect of relativity on harmonic vibrational frequencies. Density functional theory (DFT) calculations using the four-component Dirac-Coulomb Hamiltonian have been performed for 15 hydrides (H₂X, X = O, S, Se, Te, Po; XH₃, X = N, P, As, Sb, Bi; and XH₄, X = C, Si, Ge, Sn, Pb) as well as for HC≡CPbH₃. The vibrational frequencies have been calculated using finite differences of the molecular energy with respect to geometrical distortions of the nuclei. The influences of the choice of basis set, exchange-correlation functional, and step length for the numerical differentiation on the calculated harmonic vibrational frequencies have been tested, and the method has been found to be numerically robust. Relativistic effects are notice

SUBMITTER: Jakubowska K 

PROVIDER: S-EPMC8667032 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature