首页 | 本学科首页   官方微博 | 高级检索  
     检索      

Al2O3Hx(x=1—3)分子团簇的结构与光谱研究
引用本文:谌晓洪,高涛,朱正和,罗顺中.Al2O3Hx(x=1—3)分子团簇的结构与光谱研究[J].物理学报,2007,56(1):178-185.
作者姓名:谌晓洪  高涛  朱正和  罗顺中
作者单位:1. 西华大学物理实验中心,成都,610039;四川大学原子与分子物理研究所,成都,610065
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
基金项目:中国工程物理研究院基金;国家自然科学基金
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.

关 键 词:Al2O3Hx分子  垂直电离能  垂直电子亲和能
文章编号:1000-3290/2007/56(01)/0178-08
收稿时间:4/5/2006 12:00:00 AM
修稿时间:04 5 2006 12:00AM

Study on the structure and stability of the Al2O3Hx (x=1-3) molecules by density function theory
Chen Xiao-Hong,Gao Tao,Zhu Zheng-He,Luo Shun-Zhong.Study on the structure and stability of the Al2O3Hx (x=1-3) molecules by density function theory[J].Acta Physica Sinica,2007,56(1):178-185.
Authors:Chen Xiao-Hong  Gao Tao  Zhu Zheng-He  Luo Shun-Zhong
Abstract: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′)Cs, Al2O3H2(1A′)Cs and Al2O3H3(2A)C1.
Keywords:Al_2O_3H_x molecule cluster  vertical ionization energy  vertical electronic affinity energy
本文献已被 CNKI 维普 万方数据 等数据库收录!
点击此处可从《物理学报》浏览原始摘要信息
点击此处可从《物理学报》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号