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- W1999483804 abstract "Mg-, Zn- and Mn-bearing ettringites are studied by a computational quantum chemistry method, the self-consistent-field discrete variation Xα method(SCF-DV-Xα). Their bond order, population, net charge and covalent bond order are obtained. Because the bond order of the O5 atom in Mg-bearing ettringite is negative, and the net charges of O5, O7, and O11 atoms are positive, the Mg-bearing ettringite does not exist by the structure of ettringite. The bond orders of Zn and Mn atoms, and the covalent bond order of Zn-O and Mn-O bond in Zn- and Mn-bearing ettringites are higher than these of Ca and Ca-O bond in ettringite, so we can predict that the bond of Zn- and Mn-bearing ettringites is higher than ettringite. © 1997 Elsevier Science Ltd" @default.
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- W1999483804 date "1997-07-01" @default.
- W1999483804 modified "2023-09-26" @default.
- W1999483804 title "PREDICTIONS ON THE FORMATION AND BOND PERFORMANCE OF SOME ETTRINGITES BY A QUANTUM CHEMISTRY METHOD" @default.
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- W1999483804 doi "https://doi.org/10.1016/s0008-8846(97)00091-4" @default.
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