| 团簇Co3FeP光谱的预测分析 |
| |
| 引用本文： | 毛智龙,方志刚,侯欠欠,王倩,许友,宋静丽.团簇Co3FeP光谱的预测分析[J].江西师范大学学报(自然科学版),2022,46(1):81-86. |
| |
| 作者姓名： | 毛智龙 方志刚 侯欠欠 王倩 许友 宋静丽 |
| |
| 作者单位： | 辽宁科技大学化学工程学院,辽宁 鞍山 114051 |
| |
| 基金项目： | 国家自然科学基金(51634004)；;国家级大学生创新创业训练计划(202010146009,202010146016,202110146027)；;辽宁省大学生创新创业训练计划(202110146030,202110146056,202110146052,202110146055,202110146040,2021101460495)资助项目； |
| |
| 摘 要： | 为了对团簇Co3FeP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Co3FeP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C1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.
|
| 关 键 词： | 3FeP团簇Co3FeP 密度泛函理论 红外光谱 拉曼光谱 |
The Predictive Analysis of Cluster Co3FeP Spectra |
| |
| MAO Zhilong,FANG Zhigang,HOU Qianqian,WANG Qian,XU You,SONG Jingli.The Predictive Analysis of Cluster Co3FeP Spectra[J].Journal of Jiangxi Normal University (Natural Sciences Edition),2022,46(1):81-86. |
| |
| Authors: | MAO Zhilong FANG Zhigang HOU Qianqian WANG Qian XU You SONG Jingli |
| |
| Affiliation: | School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114051,China |
| |
| Abstract: | In order to conduct an in-depth study on the structure of the cluster Co3FeP,density functional theory is used to conduct theoretical research on the cluster Co3FeP 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 C1 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. |
| |
| Keywords: | 3FePcluster Co3FeP density functional theory infrared spectroscopy Raman spectroscopy |
| 本文献已被 万方数据 等数据库收录！ |
| 点击此处可从《江西师范大学学报(自然科学版)》浏览原始摘要信息 |
|
点击此处可从《江西师范大学学报(自然科学版)》下载全文 |
|
