Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6 311++G( 3df,3pd ) and 6 311++G( d,p ) basis sets. The calcu...Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6 311++G( 3df,3pd ) and 6 311++G( d,p ) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.展开更多
Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was...Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO 3 nanocrystal is changed into tetragonal phase, the interaction among Ti 3d , O 2p , and Pb 6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.展开更多
基金Supported by the National Natural Science Foundation of China(No.2 0 1710 15 2 0 1710 16 ) +1 种基金the Natural SicenceFoundation of Heilongjiang Province of China(No.E0 0 - 16 ) the Science Foundation for Excellent Youth of HeilongjiangU niversity(2 0
文摘Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6 311++G( 3df,3pd ) and 6 311++G( d,p ) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.
文摘Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO 3 nanocrystal is changed into tetragonal phase, the interaction among Ti 3d , O 2p , and Pb 6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.
