A rHF和A rFH异构体系的理论研究  

Theoretical Study on Isomerous Systems of ArHF and ArFH

作　　者：司维江[1] 

机构地区：[1]山东理工大学,山东淄博255013

出　　处：《淄博学院学报（自然科学与工程版）》2001年第4期77-79,共3页Journal of Zibo University(Natural Sciences and Engineering)

摘　　要：应用 RHF/6- 31 1 + + G( d)、MP2 /6- 31 1 + + G( d)量子化学理论计算方法 ,对 Ar HF和 Ar FH异构体系进行了理论探讨 ,结果表明在 0 K时 ,Ar HF分子比 Ar FH分子稳定 ;MP2( full) /6- 31 1 + + G( d)计算得到的 Ar HF和 Ar FH体系的电子相关能相差不大 ,并且发现此类范德华分子络合物的电子相关能可以从其组成的 Ar原子和 HF分子的电子相关能之和来近似计算 .Using RHF/6-311++G(d),MP2/6-311++G(d) calculation methods of Quantum Chemistry,we studied the isomerous system of ArHF and ArFH .The calculation result shows that ArHF system is more stable than ArFH system .And the electron correlation energy of ArHF and ArFH calculated by MP2(full)/6-311++G(d) method differ very little.It is also found that the correlation energy of this kind of Van Der Waals complexes can be calculated by summarizing the correlation energy of its compounds Ar and HF molecule .

关 键 词：ArHF ArFH 稳定性 电子相关能 量子化学计算 异构体系 范德华分子络合物 

分 类 号：O621.14[理学—有机化学] O641.121[理学—化学]