Prediction of ⁵⁷Fe Mossbauer Nuclear Quadrupole Splittings with Hybrid and Double-Hybrid Density Functionals.

ABSTRACT: As a crucial parameter in Mössbauer spectroscopy, nuclear quadrupole splitting (NQS) exhibits a strong dependence on quantum chemistry methods, which makes accurate theoretical predictions challenging. Meanwhile, the continuous emergence of new density functionals presents opportunities to advance current NQS research. In this study, we evaluate the performance of eleven hybrid density functionals and twelve double-hybrid density functionals, selected from widely used functionals and newly developed functionals, in predicting the NQS values of the ⁵⁷Fe nuclide for 32 iron-containing molecules within about 70 atoms. The calculations have incorporated scalar relativistic effects using the exact two-component (X2C) Hamiltonian. In general, the double-hybrid functional PBE-0DH demon

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC11942716 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature