摘要
本文用Gaussian98程序优化了CO42-所有可能的几何构型,并用能量分析、振动模式分析和电子布居分析研究了含过氧键的CO42-的结构,进而分析了与过碳酸钠固体结构的关系.
In this paper, all possible geometries of CO^2-4 have been optimized with Gaussian98 package, subsequently, the energy analysis, vibrational analysis and electron population analysis were employed to investigate the structures of CO^2-4 ion with peroxide bonds, and the relationship with sodium percarbonate cry. stals was discussed
出处
《泰山学院学报》
2007年第3期98-101,共4页
Journal of Taishan University
关键词
过碳酸根离子
振动模式分析
电子布居分析
Percarbonate ion
vibrational analysis
electron population analysis
