摘要
根据磷酸根离子的对称结构、特征标表和不可约表示,首先对磷酸根离子的振动模式进行了分析.然后,根据拉曼光谱的选择定则,对磷酸根离子的拉曼活性进行了讨论.接着,通过磷酸根离子的G矩阵和F矩阵,求解其简正振动的久期方程,得到了磷酸根离子的拉曼光谱频移.最后,利用基于密度泛函理论的Demol程序包对磷酸根离子进行了模拟计算,并将获得的磷酸根离子拉曼光谱频移与前面分析得到的结果进行了比较,吻合得较好.
Based on the geometrical structure,feature table and irreducible representation of phosphate ion,the vibration mode is analyzed.Then,according to selection rules of Raman spectroscopy,Raman activity of phosphate ion is also discussed.Using the G matrix and F matrix of phosphate ion,we solve the prolonged equation of simple positive vibration and got the Raman spectral frequency shift.By using the Demol3 program package under the frame of density functional theory,the Raman vibration frequency shift for Phosphate ion are calculated and the results are close to the data obtained above.
作者
邝向军
KUANG Xiang-jun(Southwest University of Science and Technology, School of Science, Mianyang,Sichuan 621002, China)
出处
《大学物理》
2019年第3期20-24,35,共6页
College Physics
基金
西南科技大学重点教改项目(17xnzd13)资助
关键词
磷酸根离子
群论方法
振动模式
拉曼光谱
phosphate ion
group theory method
vibration mode
Raman vibration spectrum
