河南师范大学学报（自然科学版）
河南師範大學學報（自然科學版）
하남사범대학학보（자연과학판）
JOURNAL OF HENAN NORMAL UNIVERSITY(NATURAL SCIENCE)
2009年
6期
59-62
,共4页
AlI%AlI_2%多体项展式理论%从头计算
AlI%AlI_2%多體項展式理論%從頭計算
AlI%AlI_2%다체항전식이론%종두계산
All%AlI_2%Many-body expansion theory%ab initio calculation
应用密度泛函B3P86方法,采用DGDZVP基组对AlI(X~1∑~+)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AlI_2(X~2A_1)分子稳定构型为C_(2v),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AlI_2的离解极限此基础上,应用多体展式理论方法,导出了AlI_2基态分子的解析势能函数,该势能面准确地再现了AlI_2(X~2A_1)分子的结构特征和能量变化.
應用密度汎函B3P86方法,採用DGDZVP基組對AlI(X~1∑~+)進行瞭理論計算,得到它的微觀幾何結構,力學性質和光譜性質,結果錶明AlI的平衡覈間距為0.258 56 nm,基態離解能為4.006 eV,諧振頻率為308.361 7 cm~(-1),併得到它的Murrell-Sorbie勢能函數.應用密度汎函B3P86/3-21G,優化齣AlI_2(X~2A_1)分子穩定構型為C_(2v),其平衡覈間距Re=0.258 88 nm,∠IAlI=122.432 5°、離解能為 5.278 4 eV,同時計算齣瞭力常數及諧振頻率.在推斷齣AlI_2的離解極限此基礎上,應用多體展式理論方法,導齣瞭AlI_2基態分子的解析勢能函數,該勢能麵準確地再現瞭AlI_2(X~2A_1)分子的結構特徵和能量變化.
응용밀도범함B3P86방법,채용DGDZVP기조대AlI(X~1∑~+)진행료이론계산,득도타적미관궤하결구,역학성질화광보성질,결과표명AlI적평형핵간거위0.258 56 nm,기태리해능위4.006 eV,해진빈솔위308.361 7 cm~(-1),병득도타적Murrell-Sorbie세능함수.응용밀도범함B3P86/3-21G,우화출AlI_2(X~2A_1)분자은정구형위C_(2v),기평형핵간거Re=0.258 88 nm,∠IAlI=122.432 5°、리해능위 5.278 4 eV,동시계산출료력상수급해진빈솔.재추단출AlI_2적리해겁한차기출상,응용다체전식이론방법,도출료AlI_2기태분자적해석세능함수,해세능면준학지재현료AlI_2(X~2A_1)분자적결구특정화능량변화.
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 Mur-rell-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~2A_1 of AlI_2,which is C_(2v) I—Al—I,whose angle,equilibrium nuclear distance and dissociation energy are 122.432 5°,0.258 88 nm and 5.278 4 eV respectively.And its harmonic 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~2 A_1 AlI_2 of has been derived using many-body expansion method.The structure and energy of AlI_2 can correctly reappear on the potential surface.
