Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator.

ABSTRACT: Van Vleck modes describe all possible displacements of octahedrally coordinated ligands about a core atom. They are a useful analytical tool for analysing the distortion of octahedra, particularly for first-order Jahn-Teller distortions, but determination of the Van Vleck modes of an octahedron is complicated by the presence of angular distortion of the octahedron. This problem is most commonly resolved by calculating the bond distortion modes (Q ₂, Q ₃) along the bond axes of the octahedron, disregarding the angular distortion and losing information on the octahedral shear modes (Q ₄, Q ₅ and Q ₆) in the process. In this paper, the validity of assuming bond lengths to be orthogonal in order to calcul

SUBMITTER: Nagle-Cocco LAV 

PROVIDER: S-EPMC10840309 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature