五氯苯酚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  

The study on the change of molecular structure and harmonic vibration of pentachlorophenol during excitation and ionization

作　　者：萨拉麦提·吾麦尔 马鸿轩 秦晨[1] WUMAIER Salamaiti;MA Hong-Xuan;QIN Chen(Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials,School of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi 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,乌鲁木齐830054

出　　处：《原子与分子物理学报》2024年第4期56-62,共7页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金(2022D01A222);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：利用密度泛函理论(DFT)计算得到了五氯苯酚(PCP)分子在基态(S0态)、第一电子激发态(S_(1)态)和离子基态(D_(0)态)优化的结构参数和简谐振动频率值.通过分析PCP分子在激发和电离过程中的苯环与取代基OH和Cl之间的键长和键角的变化情况,可以看到取代基OH和Cl的给电子和吸电子效应使苯环的结构发生了变化,尤其是靠近Cl原子处的变化较明显.通过分析每个简谐振动模式对应的振动频率值在激发和电离过程中的变化情况,可以看到PCP分子在S_(0)态和D_(0)态的同一振动模式对应的振动频率值接近,在S_(1)←S_(0)跃迁中,PCP分子中约二分之一的平面内弯曲和平面内伸缩振动受到的影响较大,而平面外弯曲振动受到的影响较小.Density functional theory(DFT)calculations are used to obtain the optimized structural parameters and harmonic vibration frequencies of pentachlorophenol(PCP)molecules in the ground state(S_(0) state),the first electronic excited state(S_(1) state)and the ionic ground state(D_(0) state).By analyzing the changes of bond length and bond angle between benzene ring and substituents OH and Cl during the excitation and ionization of PCP molecules,it can be seen that the electron-donating and electron-withdrawing effects of substituents OH and Cl change the structure of benzene ring,especially the changes near Cl atoms are more obvious.By analyzing the variation of vibration frequency value corresponding to each simple harmonic vibration mode during excitation and ionization,it can be seen that the vibration frequency values of the same vibration mode of PCP molecule in S_(0) state and D_(0) state are close to each other.In the S_(1)←S_(0) transition,about half of the in-plane bending and in-plane stretching vibrations of PCP molecule are greatly affected.However,out-of-plane bending vibrations are less affected.

关 键 词：五氯苯酚 分子结构 简谐振动频率 简谐振动模式 

分 类 号：O561.3[理学—原子与分子物理]