AlOH(CS，X1A′)分子的结构与势能函数 -

搜索

x

AlOH(CS，X1A′)分子的结构与势能函数

, 2008, 57(3): 1582-1586.

DOI: 10.7498/aps.57.1582

CSTR: 32037.14.aps.57.1582

The structure and potential energy function of AlOH(CS，X1A′)

Acta Phys. Sin., 2008, 57(3): 1582-1586.

DOI: 10.7498/aps.57.1582

CSTR: 32037.14.aps.57.1582

摘要
使用MP4方法，在6-311G(3df,3pd)基组水平上对AlOH(CS，X1A′)基态分子进行了几何优化，得到了它的平衡几何构型和力常数.根据原子分子反应静力学原理得到AlOH分子的电子状态和可能的离解极限.应用多体展式理论方法推导出了AlOH基态分子的解析势能函数.

关键词:
AlOH /

分子结构 /

解析势能函数 /

多体展式理论
Abstract
By using MP4/6-311G(3df,3pd) method, the equilibrium geometry of AlOH molecule has been calculated .The possible electronic state and the reasonable dissociation limit for the ground state of AlOH (CS，X1A′) molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of AlOH molecule was derived by many-body expansion theory.

Keywords:
AlOH /

molecular structure /

analytic potential energy function /

many-body expansion theory
作者及机构信息
杨则金,

高清河,

郭云东,

程新路,

朱正和,

杨向东
Authors and contacts
参考文献

施引文献

/

下载: 全尺寸图片幻灯片

返回