Molecular Hartree-Fock model of calcium carbonate

被引：17
|
作者：
Mao, Y
Siders, PD [1 ]
机构：
[1] Univ Minnesota, Dept Chem, Duluth, MN 55812 USA
[2] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
来源：
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 419卷
关键词：
calcite; carbonate; calcium carbonate;
D O I：
10.1016/S0166-1280(97)00186-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Calculated properties of calcium carbonate monomers and dimers are presented. Properties of the dimer are compared to properties of calcite and of the cleavage surface of calcite. Protonation and hydration of calcium carbonate are discussed. The calcium carbonate dimer is a model for some features of the calcite surface. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：173 / 184
页数：12
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