The Calculation Of The Atomic Charge In The Hydrogen Halide Molecule And The Application Of The Molecular Face Theory

An atomic nucleus and certain number of electrons constitute a atom.As an important parameter,The atomic charge can predict the active site of the reaction,and can also calculate the inter and intra molecular interactions.Based on the potential of single electron in the molecule?PAEM?and the force of single electron in the molecule?FAEM?,changes of potential barrier of PAEM,D_Pb and atomic PAEM charge and H-X bond in the molecule of H atom and the halogen atom X in the process of drawing from the near to the distant,the molecular face,analysis of the intrinsic information on Molecular Characteristic Contour.many other methods are used to calculate the atomic charge,and the results of the PAEMAIM method are compared and analyzed.The detailed contents are as follows:1.The molecular structure was constructed by using Gaussview software,adjust the length of bonds,in CISD/6-311++G?d,p?of the high level of theory,obtain the stable molecular structure,Based on the potential of single electron in the molecule?PAEM?,the calculation of atomic charge,PAEM molecules of the first ionization energy and atomic nucleus to the intrinsic the contour point distance and Characteristic Contour of the electron density,the H-X bond in the potential barrier of PAEM,D_Pb,draw the face of molecular dynamic changes.Through calculation and analysis,the H atom and the halogen atom X from the near to the distant process,PAEM charge and H atom and halogen atom in the distance between the stable relationship exists.There is an opposite relation between the potential barrier of PAEM,D_Pb and the distance between atoms in the molecule on the H-X bond.The distance between the nucleus and the intrinsic contour point and the electron density on the boundary contour also change regularly.2.In CISD/6-311++G?d,p?level,attain the stable structure of HX molecular in distance of different atoms,calculate H and X atoms from different atoms of QTAIM charge,Mulliken charge,and CHELPG charge and MK charge and NPA charge and Hirshfeld charge,the calculation results show that the calculation atomic charge of QTAIM,Mulliken,CHELPG,the MK and NPA methods are relatively large,the distance between atoms and atomic charge has a stable relationship.The Hirshfeld method calculates the charge stability not well,and the charge is small.The calculation of atomic charges by PAEMAIM method is superior to other methods in terms of both the stability of charge and the result of charge.