摘要
利用Ｇａｕｓｓｉａｎ９２程序和ＣＩＤ／６—３１１Ｇ＊方法优化得到ＡｒＨＦ和ＡｒＦＨ两种线性平衡结构，计算出了这两种弱结合分子的结构参数和离解能，并使用该程序和ＭＰ２／６—３１１Ｇ＊方法计算得到它们的力常数。在此基础上，利用多体项展式方法导出ＡｒＨＦ（Ｘ１Σ＋）体系的分析势能函数，得到的势能面正确地再现了ＡｒＨＦ和ＡｒＦＨ两种线性结构，预测出ＡｒＨＦ有Ｃｓ结构存在。
Two kinds of the equilibrium structures, linear ArHF and ArFH, have been optimized, and equilibrium geometries and dissociation energies for these Van der waals complexes have been calculated using Gaussian92 program with CID/6 - 311G * method.Force constants for two kinds of the complexes have been calculated using the program with MP2/6 - 311G* method. Analytical potential energy function for ArHF (X1Σ+ ) has been derived using many-body expansion method based on the result before. Linear structures, ArHF and ArFH have been rationalized, and the structure for ArHF (Cs)has been predicted in the potential energy surface.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1996年第1期36-42,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金
关键词
Ar-HF
分析势能函数
体系结构
Ar-HF
ab initio Calculation
Many-body expansion theory
Analytical potential energy function
