Density functional theory was employed to study the dehydration mechanism of MgCI_2·4H_2O. Analysis of potential energy surface（PES） of possible pathways indicated that the most possible way was one of the wate...Density functional theory was employed to study the dehydration mechanism of MgCI_2·4H_2O. Analysis of potential energy surface（PES） of possible pathways indicated that the most possible way was one of the water molecules halfly dissociated with an elongated bond distance with Mg^2＋,where electrostatic interaction played a leading role; another water molecule dissociated sequentially. It was in agreement with the result from differencial thermal analysis. The dehydration process of MgCI_2·4H_2O was clarified theoretically,promoting the theoretical study of dehydration of MgCI_2·2H_2O.展开更多
基金supported by the National Natural Science Foundation of China(No.21361021)
文摘Density functional theory was employed to study the dehydration mechanism of MgCI_2·4H_2O. Analysis of potential energy surface（PES） of possible pathways indicated that the most possible way was one of the water molecules halfly dissociated with an elongated bond distance with Mg^2＋,where electrostatic interaction played a leading role; another water molecule dissociated sequentially. It was in agreement with the result from differencial thermal analysis. The dehydration process of MgCI_2·4H_2O was clarified theoretically,promoting the theoretical study of dehydration of MgCI_2·2H_2O.
