Computational study of the solid-state vibrations and force field of magnesium and calcium hydroxides

Journal of the Brazilian Chemical Society

Universidade Estadual de Campinas, Campinas, Brazil¹  Hase, Yoshiyuki¹ 

关键词: magnesium hydroxide;    calcium hydroxide;    normal coordinate analysis;    solid-state vibrations;   

DOI  :  10.1590/S0103-50532006000400016

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

The solid-state vibrations of magnesium and calcium hydroxides have been studied by normal coordinate analysis. Using a simple short-range force field, the calculated frequencies of normal vibrations are in good agreement with the experimentally observed fundamentals. Some fundamental bands have been estimated by calculations. Hartree-Fock frequency calculations on three model clusters suggest that the correlation field splitting of the hydroxyl group stretching vibrations mainly originates in the interlayer interactions.

【 授权许可】

Unknown