Structures and hydration activities of ferro-aluminates (Ca2Fe2-xAlxO5 ,x = 0.0. 57 and 0. 72) of cement minerals are studied by SCF-DV-Xa method. one of the molecular orbital calculating method in quantum chemistry. ...Structures and hydration activities of ferro-aluminates (Ca2Fe2-xAlxO5 ,x = 0.0. 57 and 0. 72) of cement minerals are studied by SCF-DV-Xa method. one of the molecular orbital calculating method in quantum chemistry. The calculated results of net charges, energy levels of molecular orbitals and covalent bond orders are all consistent with the increase of Al element, there is superior hydration activity of Ca2Fe2-xAlxO5.展开更多
文摘Structures and hydration activities of ferro-aluminates (Ca2Fe2-xAlxO5 ,x = 0.0. 57 and 0. 72) of cement minerals are studied by SCF-DV-Xa method. one of the molecular orbital calculating method in quantum chemistry. The calculated results of net charges, energy levels of molecular orbitals and covalent bond orders are all consistent with the increase of Al element, there is superior hydration activity of Ca2Fe2-xAlxO5.
