中國有色金屬學報(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 2 No. 3 August 1992 |
Qi1ANTUM CHEMICAL STUDY OF ANIONS IN SODIUM ALUMINATE SOLUTIONI
Liu Honglin ,Huang Shiping ,Chen Nianyi
（Shanghai Institute of Metallurgy, Academia Sinica, Shanghai 200050, China）
Abstract:The electronic structure and the energy of various aluminate anions possibly existed in sodium aluminate solutions have been calculated by ab initio and DV-Xx methods of quantum chemistry. The calculation results are used to explain the experimental results of the spectroscopic study of sodium aluminate solutions. It has been found that Al(OH)4- may be more stable than A1O2- in solutions, and that [(HO3Al-O-Al(OH)3]2- may be more stable than [(HO3Al <HOOH> Al(OH)3]2- anions. The ultraviolet spectra of sodium aluminate solutions are also interpreted by quantum chemical method.
Key words: sodium aluminate solutions anion quantum chemistry
