物理化学学报 >> 1992, Vol. 8 >> Issue (04): 441-444.doi: 10.3866/PKU.WHXB19920404

研究论文 上一篇    下一篇

铝酸钠溶液的紫外吸收峰

刘洪霖; 曹益林; 陈念贻   

  1. 中国科学院上海冶金研究所,上海 200050
  • 收稿日期:1991-03-12 修回日期:1991-07-02 发布日期:1992-08-15
  • 通讯作者: 刘洪霖

The Absorption Peaks of Sodium Aluminate Solutions

Liu Hong-Lin; Cao Yi-Lin; Chen Nian-Yi   

  1. Shanghai Institute of Metallurgy, Academia Sinica, Shanghai 200050
  • Received:1991-03-12 Revised:1991-07-02 Published:1992-08-15
  • Contact: Liu Hong-Lin

摘要: 分别用量子化学MNDO和DV-X_α方法计算了二聚铝酸离子[Al_2O(OH)_6]~(2-)和Al(OH)_4~-。结果表明前者旋转势垒很低, 只有10.08 kJ·mol~(-1), 最稳定平衡构型为C_s。用X_α过渡态理论计算获得这两个离子紫外吸收峰的理论值分别为266.6 nm和234.4 nm, 与实验值270.0 nm和230.0 nm相当接近。因此可以认为, 紫外吸收峰270.0 nm和230.0 nm分别为[Al_2O(OH)_6]~(2-)和Al(OH)_4~-离子的最高占有轨道电子向最低空轨道跃迁时产生的吸收峰。计算结果支持铝酸钠溶液中存在二聚铝酸离子的观点。

关键词: 铝酸钠溶液, 量子化学, 紫外光谱

Abstract: MNDO and X_a methods have been used for the quantum chemical calculation of [Al_2O(OH)_6]~(2-) and Al(OH)_4~- ions existed in sodium aluminate solutions. The rotation barrier of the former is 10.08 kJ·mol~(-1) and its most stable configuration is C_s. The UV absorption peaks due to the electronic transition between HOMO and LUMO of these two ions have been estimated to be 266.6 nm and 234.4 nm respectively, which are in agreement with the experimental data 270.0 nm and 230.0 nm.

Key words: Sodium aluminate solutions, Quantum chemistry, UV spectroscopies