HF分子与惰性气体二聚体的分子形貌的理论研究

Theoretical study on the molecular face for FH-Rg dimer

采用Gaussian-03程序中的MP2/6-311++G(2d,2p)方法,优化了FH-Rg(Rg=He,Ne,Ar)二聚体的结构.使用MELD精密从头计算中的CISD方法,结合我们自编的程序,计算了这些二聚体的单电子作用势(PAEM),并绘出了它们的分子形貌图象.分子形貌所提供的形貌特征、前沿电子密度的特征等,可以直观地揭示He,Ne和Ar等原子与HF分子相互作用时2种相互作用的差别,即共价相互作用与非共价相互作用区分的直观形象的表征.从二聚体的内禀特征信息可以看出,F,H和Rg原子都发生了不同程度的变形,HF分子对惰性气体原子有一定影响,而惰性气体原子对HF分子的影响较小.

Using the CISD method of the ah initio MELD package with 6-311 ＋＋G（2d, 2p） basis set combined with our in-house program, the potential acting on an electron within a molecule （PAEM） were calculated,and the molecular faces have been displayed and explored for FH--Rg （Rg= He,Ne, Ar） dimers. From the character provided by the foreland electron density, we can find out the difference of the interaction between the noble gas and the HF. The character is also a vivid implement to distinguish the interaction between the covalent and the non-covalent. It also can be shown from the molecular intrinsic characteristic contour that the F, H and Rg become deformed out of shape, especial- ly the noble gas atoms.