Temperature effects on the structure and dynamics of the Jahn-Teller distorted Cr(2+) ion in aqueous solution: a hybrid QM/MM molecular dynamics simulation.
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.
Kritayakornupong
Chinapong
C
Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok, 10140, Thailand. chinapong.kri@kmutt.ac.th
Hannongbua
Supot
S