摘要
用密度泛函理论(DFT)的B3lyp方法在6-311++g(d,p)水平上对Al2O3Hx(x=1—3)分子的几何构型,电子结构,振动频率等性质进行了系统研究.并给出了它们可能基态结构的总能量(ET),零点能(Ez),摩尔热容(Cv),标准熵(S),原子化能(ΔEm),垂直电离能(IP)及垂直电子亲和能(EA).Al2O3H和Al2O3H2分子可能的基态的几何构型都为平面结构.Al2O3H3的两个可能为基态的几何构型都是在立体Al2O3(D3h)的几何结构基础上加三个氢原子构成.这三个分子的能量最低结构为Al2O3H(2A′)Cs,Al2O3H2(1A′)Cs,Al2O3H3(2A)C1.
The geometric configuration, electronic structures and vibrational frequency of the Al2O3Hx （x = 1-3） molecules were calculated using B3LYP method at 6 - 311 ＋ ＋ g（d,p） level systematically. The calculations give the total energies,zero point energies, mol heat capacities under constant volume, standard entropies, atomization energies, vertical ionization energies, vertical electron affinity energies of their possible ground state structures. The geometric configurations of possible ground state structures of Al2O3H and Al2O3H2 molecules are planar. The geometric configurations of two possible ground state structures of Al2O3H3 molecule are solid geometric configurations which come from the solid geometry of Al2O3 with D3h symmetry adding three hydrogen atoms to oxygen atoms and aluminum atoms. The configurations of these three molecule clusters with lowest energy are： Al2O3H（^2A＇）C5,Al2O3H2（^1A＇）C5 and Al2O3H3（^2A）C1.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第1期178-185,共8页
Acta Physica Sinica
基金
中物院重大基金(批准号:2003Z0501)
国家自然科学基金(批准号:10376022)资助的课题~~
关键词
Al2O3Hx
分子
垂直电离能
垂直电子亲和能
Al2O3Hx molecule cluster, vertical ionization energy, vertical electronic affinity energy
