G3方法研究As_n(n=2-5)团簇的结构、电子亲合能、电离解和原子化能  

Study on Structure,Electron Affinity,Ionization Potential,and Atomization Energy of As_n(n=2-5) with G3 Method

作　　者：杨桔材[1] 

机构地区：[1]内蒙古工业大学能源与动力工程学院,呼和浩特010051

出　　处：《内蒙古工业大学学报（自然科学版）》2011年第3期339-345,共7页Journal of Inner Mongolia University of Technology：Natural Science Edition

摘　　要：采用G3方法计算了Asn(n=2-5)中性分子及其正负离子的结构和能量,报导了它们的基态结构,预测了它们的绝热电子亲合能、绝热电离能和原子化能。和有效的实验值比较,表明G3理论方法适合砷簇的计算,计算结果可信;根据G3方法计算的结果结合已经报导的光电子能谱,对As3-阴离子的光电子能谱进行了重新分配,获得As3的电子亲合能的实验值是1.81 eV;根据G3方法计算的结果结合密度泛函方法计算的结果,论证了1.7eV和3.51eV这两个As5电子亲合能的实验值的不合理性。此外,还计算了As原子的断裂能,并讨论了它们的稳定性。The structures and energies of neutrals and charged arsenic clusters（Asn,Asn-1,Asn＋1,n=2-5） were studied with G3 theory.The ground state structures were presented.The electron affinities,ionization potentials,and atomization energies were evaluated and compared with effective experimental values.The results revealed that G3 method is reasonable to compute arsenic clusters and calculational outcome is reliable.The previous photoelectron spectra for As3-were reassigned in terms of the G3 results and measured the electron affinities to be 1.81 eV.In the light of the G3 and density functional theory results,the experimental electron affinities of 1.7 eV and 3.51 eV for As5 were deduced to be unreliable.In addition,the dissociation energies were calculated to estimate relative stabilities.

关 键 词：砷簇 电子亲合能 电离能 原子化能 

分 类 号：O613.72[理学—无机化学]