STUDIES OF QUANTUM CHEMISTRY CALCULATION ON VALENCE-BOND STRUCTURE AND HYDRATION ACTIVTY OF C_(12)A_7  

作　　者：丁庆军 

出　　处：《Journal of Wuhan University of Technology(Materials Science)》1998年第2期44-48,共5页武汉理工大学学报（材料科学英文版）

摘　　要：The structure, chemical bonds and hydra-tion activity of C12A were studied by SCC-DV-Xa method of computational quantum chemistry. The calculated results show that Ca-O bond will be first broken off when C12A hydrates, the reactivity of Al(2)O4 tetrahedron is superior to that of Al(1)O4 tet, thedron and the rupture of the Al-O-Al chain composed of two types of AlO4 tetrahedra under the action of water lies in the very weak Al(2)-O(2) bonds. the Al-O bond strength of C12A7 is between C3A and C11A7·CaF2.The structure, chemical bonds and hydra-tion activity of C12A were studied by SCC-DV-Xa method of computational quantum chemistry. The calculated results show that Ca-O bond will be first broken off when C12A hydrates, the reactivity of Al(2)O4 tetrahedron is superior to that of Al(1)O4 tet, thedron and the rupture of the Al-O-Al chain composed of two types of AlO4 tetrahedra under the action of water lies in the very weak Al(2)-O(2) bonds. the Al-O bond strength of C12A7 is between C3A and C11A7·CaF2.

关 键 词：C12A7 STRUCTURE chemical bond hydration activity quantum chemistry calculation 

分 类 号：O641[理学—物理化学]