摘要
采用二阶、三阶Moller Plesset微扰理论方法 (MP2 ,MP3 ) ,组态相互作用方法 (QCISD)在不同的基组下对弱结合分子体系Kr HF进行了abinitio计算 ,得到了Kr HF体系的两个不同的线型平衡几何结构 :Kr HF和Kr FH .对于Kr HF分子 ,在MP2 / 6 3 11++G 水平上得到Kr与HF分子中心的间距为 0 3 7787nm ,离解能为 6 14 80eV ,谐振频率分别为ν1(σ) =4 187 963 8cm-1,ν2 (π) =162 2 95 3cm-1,ν3(σ) =4 1 8689cm-1.并计算得到了这两个分子构型的热力学常量和谐性力常量 .进一步考察了不同基组和方法对弱结合分子的影响 .
The present work has shown that there are two linear geometrical configurations Kr\|HF and Kr\|FH,both are 1Σ\++ state of C ∝v ,for weakly bound molecule Kr\|HF based on the calculations using MP2,MP3 and QCISD methods with various basis sets. For the more stable one, Kr HF molecule, bond lengths R HF =0\^9171?nm and R KrH =0\^29075?nm,dissociation energy D\- e=-6\^1480?eV,harmonic frequencies ν\-1(σ) =4187\^9638?cm -1 , ν\-2( π)=162\^2953?cm -1 , ν\-3(σ)= 41\^8689?cm -1 ,on the MP2/6\|311++G ** level.It is found that the diffuse functions and polarization functions are indeed important for the consideration of correlation effects, particularly, for weakly bound molecules.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第4期665-669,共5页
Acta Physica Sinica
