新疆师范大学学报（自然科学版）2024，Vol.43Issue(3)：31-39,46,10.
4-氟苯胺分子在激发和电离过程中分子结构和简谐振动的变化研究
Study on the Changes of Molecular Structure and Harmonic Vibration of 4-Fluoraniline Molecules During Excitation and Ionization
摘要
Abstract
The excitation energy,ionization energy,geometrical structure and simple harmonic vibration of 4-fluoraniline(4-FA)molecules during excitation and ionization were studied by density functional theory B3LYP/6-31G method.The first electron excitation energy and adiabatic ionization energy of 4-FA molecules were calculated to be 34804 cm-1 and 59635 cm-1,separately.The changes of bond length and bond angle during excita-tion and ionization,indicates that the electron cloud distribution on the benzene ring is changed due to the elec-tron absorption effect of F and the electron repulsion effect of NH2,and the benzene ring expands during excitation,and the change of bond length during excitation and ionization has a certain symmetry with C1 and C4 axis.The variation of vibration frequency values corresponding to the same harmonic vibration mode during excita-tion and ionization indicates that the out-of-plane harmonic vibration is more affected than the in-plane bending and in-plane stretching vibration during excitation or ionization.关键词
4-氟苯胺/激发态/离子态/分子结构/简谐振动Key words
4-Fluoroaniline/Excited state/Ionic state/Molecular structure/Simple harmonic vibration分类
数理科学引用本文复制引用
马鸿轩,张敏,秦晨..4-氟苯胺分子在激发和电离过程中分子结构和简谐振动的变化研究[J].新疆师范大学学报（自然科学版）,2024,43(3):31-39,46,10.基金项目
新疆维吾尔自治区自然科学基金资助项目(2022D01A222) （2022D01A222）
国家自然科学基金项目(12364035) （12364035）
新疆师范大学新疆发光矿物与光功能材料研究重点实验室招标课题(XJDX2002202202). （XJDX2002202202）
