Temperature effects on the structure and dynamics of the Jahn–Teller distorted Cr2+ ion in aqueous solution: a hybrid QM/MM molecular dynamics simulation

Abstract

The influences of an elevated temperature on the structure and dynamics of the Jahn–Teller distorted [Cr(H₂O)₆]²⁺ complex have been studied using an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation, showing that the increased temperature affects the lifetime distortions of the hydrated Cr²⁺ ion by decreasing the inversion time to 0.5–2 ps.