AlI,AlI_2分子的结构与从头计算  

Structure and Ab initio Calculation on AlI and AlI_2 Molecule

作　　者：蒋利娟[1] 王天兴[2] 梁彦天[1] 

机构地区：[1]新乡学院物理系,河南新乡453003 [2]河南师范大学物理与信息工程学院,河南新乡453007

出　　处：《河南师范大学学报（自然科学版）》2009年第6期59-62,共4页Journal of Henan Normal University(Natural Science Edition)

基　　金：河南省教育科学"十一五"规划课题(2008-JKGHAGH-572)

摘　　要：应用密度泛函B3P86方法,采用DGDZVP基组对AlI(X1∑+)进行了理论计算,得到它的微观几何结构,力学性质和光谱性质,结果表明AlI的平衡核间距为0.258 56 nm,基态离解能为4.006 eV,谐振频率为308.361 7 cm-1,并得到它的Murrell-Sorbie势能函数.应用密度泛函B3P86/3-21G,优化出AlI2(X2A1)分子稳定构型为C2v,其平衡核间距Re=0.258 88 nm,∠IAlI=122.432 5°、离解能为5.278 4 eV,同时计算出了力常数及谐振频率.在推断出AlI2的离解极限此基础上,应用多体展式理论方法,导出了AlI2基态分子的解析势能函数,该势能面准确地再现了AlI2(X2A1)分子的结构特征和能量变化.Equilibrium geometry,force property and spectroscopy property of AlI（X^1∑^＋）molecule have been calculated using the B3P86 method with the basis set DGDZVP.The equilibrium nuclear distance,dissociation energy and harmonic frequency are 0.258 56 nm,4.006 eV and 308.361 7 cm^-1 respectively,in good agreement with experimental values.The Murrell-Sorbie potential function of AlI（X^1∑^＋） molecule is obtained.Using the B3P86 method with the basis set 3-21G,the present work has optimized the equilibrium geometry for the ground state X^2A1 of AlI2, which is C2v I--Al--I, whose angle,monic frequencies, force constants also have been calculated. The present paper correctly determines the dissociation limits, based on group theory and atomic and molecular reactive statics （AMRS）. Analytical potential energy function for the ground state X^2A1 Allz of has been derived using many-body expansion method. The structure and energy of AlI2 can correctly reappear on the potential surface.

关 键 词：ALI AlI2 多体项展式理论 从头计算 

分 类 号：O561.1[理学—原子与分子物理]