团簇Co_(3)FeP光谱的预测分析

The Predictive Analysis of Cluster Co_(3)FeP Spectra

为了对团簇Co_(3)FeP的光谱进行预测分析,采用密度泛函理论在B3LYP/def2-tzvp的量化水平下,对团簇Co_(3)FeP进行理论研究,获得4种优化构型.从红外光谱图、拉曼光谱图、偶极矩和极化率4个方面对其结构及相关规律进行了深入研究和预测,得出如下研究结论:所有构型均为C_(1)对称,构型1^((3))的能量最低;构型的拉曼活性和红外活性均受其自旋多重度和几何形态的影响;构型1^((1))和2^((1))在红外光谱图和拉曼光谱图中的分布趋势相似;相比于单重态构型而言,构型1(3)在红外光谱图和拉曼光谱图中的最高峰和次高峰分别发生了蓝移和红移.

In order to conduct an in-depth study on the structure of the cluster Co_(3)FeP,density functional theory is used to conduct theoretical research on the cluster Co_(3)FeP at the level of B3LYP/def2-tzvp quantum chemistry,and four optimized configurations are obtained.From the four aspects of infrared spectroscopy,raman spectroscopy,dipole moment and polarizability,the structure and related laws have been studied in depth,and the following research conclusions are drawn that all configurations are C_(1) symmetric,configuration 1^((3))has the lowest energy,both the Raman activity and infrared activity of the configuration are affected by its spin multiplicity and geometry,configurations 1^((1))and 2^((1))have similar distribution trends in infrared spectroscopy and Raman spectroscopy.Compared to the singlet configuration,the highest peak and the second peak of the configuration 1(3)in the infrared spectrum and the Raman spectrum have a blue shift and a red shift,respectively.