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(H(2)O)(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 Cr(2+) ion by decreasing the inversion time to 0.5-2 ps.

Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

“…For classical molecular dynamics simulation, the neglected many-body contributions demonstrated by using pairwise additive approximations and even three-body corrections usually produce wrong results in overestimated coordination number and location of the solvation shells. [17][18][19] To obtain accurate manybody effects, the hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation was proposed 20,21 and successfully applied for various transition metal ions in aqueous solutions such as Ru(II), 22 Cr(II), 23,24 Ag(II), 18 Ru(III), 17 V(III), 25 and Ti(III). 26 By utilizing this technique, the complicated many-body interactions of the particles inside a focus region, for example the first hydration shell of the hydrated ions, are fully considered.…”