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

作　　者：马鸿轩 张敏 秦晨[1] MA Hong-xuan;ZHANG Min;QIN Chen(Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials,School of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi,Xinjiang,830054,China)

机构地区：[1]新疆师范大学物理与电子工程学院、新疆发光矿物与光功能材料研究重点实验室,新疆乌鲁木齐830054

出　　处：《新疆师范大学学报（自然科学版）》2024年第3期31-39,46,共10页Journal of Xinjiang Normal University(Natural Sciences Edition)

基　　金：新疆维吾尔自治区自然科学基金资助项目(2022D01A222);国家自然科学基金项目(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)。

摘　　要：文章利用密度泛函理论B3LYP/6-31G的方法对4-氟苯胺(4-FA)在分子激发和电离过程中的激发能、电离能、几何构型和简谐振动进行研究。计算得到4-FA分子的第一电子激发能为34804cm^(-1),绝热电离能为59635cm^(-1).通过分析4-FA分子在激发和电离过程中苯环与取代基NH_(2)和F之间的键长和键角的变化可以发现,由于F原子的吸电子效应和NH_(2)的斥电子效应改变了苯环上的电子云分布,在激发时苯环发生了扩张,并且激发和电离过程中键长的变化以C1和C4为轴具有一定的对称性。通过分析激发和电离过程中同一简谐振动模式对应的振动频率值的变化情况,可以看到无论在激发还是在电离过程中,4-FA分子平面外简谐振动受到的影响较大,而平面内弯曲和平面内伸缩振动受到的影响较小。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 excitation and ionization,indicates that the electron cloud distribution on the benzene ring is changed due to the electron absorption effect of F and the electron repulsion effect of NH_(2),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 excitation 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 

分 类 号：O561.3[理学—原子与分子物理]