摘要
采用HF、B3LYP和BVP86方法,对PF3分子的结构进行了优化,根据优化结果与实验结果的比较,最终选用了HF方法在6-311++g(3df,3pd)基组水平上沿X轴方向对不同外电场(-0.030~0.030 a.u.)中PF3分子进行计算,得到了它的键长、总能量、偶极矩、HOMO能级、LUMO能级、红外光谱等.结果显示,随着正向外电场的增大和反向电场的减小,分子键长逐渐增大,总能量先增大后减小,低频红外光谱吸收峰向高频方向移动,而高频红外光谱吸收峰向低频方向移动;同时,随着两个方向的外电场增大,电子跃迁能力增强.
The ground state structure of PF3 molecule was optimized by using HF,B3LYP and BVP86 methods.The bond length,total energy,dipole moment,HOMO energy,LUMO energy and infrared spectral intensity of PF3 molecule under different external electric fields(-0.030~0.030a.u.)are calculated by using HF method based on 6-311++g(3df,3pd)basis set level.The results show that with the decrease of the reverse electric field and the increase of the positive external electric field,the molecular bond length gradually increases,the total energy first increases and then decreases,and the absorption peak of low-frequency infrared spectrum moves to the high-frequency direction,while the absorption peak of high-frequency infrared spectrum moves to the low-frequency direction.At the same time,with the increase of the external electric field in both directions,the electronic transition ability is enhanced.
作者
吴位巍
岳莉
吴学科
WU Weiwei;YUE Li;WU Xueke(Kaili University,Kaili,Guizhou,556011,China)
出处
《凯里学院学报》
2020年第6期20-23,共4页
Journal of Kaili University
基金
贵州省科学技术基金项目(黔科合J字[2011]2114)。
关键词
PF3
外电场
分子结构
红外光谱
PF3
external electric field
molecular structure
infrared spectroscopy
