Al2Hx（x=1～3）分子团簇结构与光谱研究  

Study on the structure and stability of the Al_2H_x(x=1～3) molecular clusters by density function theory

作　　者：谌晓洪[1] 高涛[2] 朱正和[2] 罗顺忠[3] 

机构地区：[1]西华大学物理实验中心,成都610039 [2]四川大学原子与分子物理研究所,成都610065 [3]中国工程物理研究院,绵阳621900

出　　处：《原子与分子物理学报》2006年第3期470-474,共5页Journal of Atomic and Molecular Physics

基　　金：中物院重大基金(2003Z0501);国家自然科学基金(10376022)

摘　　要：用密度泛函理论（DFT）的B3LYP方法在6-311＋＋g（d，p）水平上对Al2Hx（x=1～3）分子团簇的几何构型、电子结构、振动频率、垂直电离能和垂直电子亲和能等性质进行了理论研究。通过对基态结构的几何参数分析发现，它们的基态结构趋于对称性较高的构型。它们的基态结构为：Al2H（^2A1）C2V，Al2H2（^1Ag）D2h和Al2H3（^2A’1）D3h，对基态结构的垂直电离能讨论表明，氢原子数从1增加到3，其气态分子越来越稳定。Geometric configurations and harmonic frequencies of Al2Hx（x=1～3） molecule have been calcu- lated by means of b31yp and qeisd methods at 6 - 311 ＋ ＋ g^＊＊ level with Gaussian03 software packages. Dissociation energies, first vertical ionization energies, electron affinities of their neutral molecules are studied. The authors found that the geometric configurations of their ground state tended to be in higher symmetry. Their ground state is as follows; Al2H（^2A1）C2v, Al2H2（^1Ag）D2h and Al2Ha（^2A＇1）D3h. As their hydrogen atoms in the clusters increase from 1 to 3, their gas molecules are more and more stable.

关 键 词：分子团簇 Al2Hx(x=1~3) 原子化能 垂直电离能 垂直电子亲和能 

分 类 号：O561.1[理学—原子与分子物理] O561.3[理学—物理]