Theoretical Study On The Dynamic Change Of Bonding Process Between Atoms Of Molecular Face Theory

Molecular face theory can not only accurately describe the shape and size of the selected molecular system,but also vividly display the surface electron density and characteristics of the molecule.In this paper,the molecular morphology theory is applied to investigate the dynamic changes of the bonding process of diatomic system and triatomic system respectively.The bonding process is scientifically visualized,and the process of molecular morphologic changes is described by the way of static cartoon and animation demonstration.The specific contents of the study are as follows:（1）For the diatomic system,we have studied:The first ionization energy of the bonding process of H-F and Li-F systems was calculated by using the MP2/6-311++G（d,p）basic set and theoretical method and bonding process of two atoms from far to near in H-F system and dynamic changes in morphology of two atoms in bonding process from far to near in Li-F system.Using MELD software package and self-programmed program,the single electron interaction potential of the system was calculated at the theoretical level of hf/6-311++G（d,p）.The distance from the intrinsic characteristic contour to the nucleus and the electron density corresponding to the interface were calculated,and the molecular morphologies of each system were plotted.（2）For the triatomic system,we have studied:O atoms go from far to near attack H₂molecular process along the H-H bond direction of H₂ molecule,O atom form H₂O molecule process along the straight line of H-H bond perpendicular to H₂ molecule and go through H-H bond center from far to near attack H₂ molecule.The first ionization energies of each system in the two attack processes were calculated under the basic set and theoretical method of MP2/6-311++G（d,p）.Using the method of MELD ab initio calculation HF/6-311++G（d,p）and combining with our molecular morphology program,the magnitude of an electron action potential in the molecule is calculated,and the intrinsic eigenvalues of the molecule and the boundary electron density corresponding to these values are obtained.Molecular morphologies were plotted.（3）Around the theme of"scientific visualization".There are two main forms:Using SAI and other drawing software,combined with the molecular morphology changes of HF molecular bonding,the caricature was drawn.PS and so on are used to modify and integrate the morphologies of HF and H₂O molecules,and show them in the form of animation.These two methods can be combined with theoretical calculation to show the changes of molecular morphology more intuitively and vividly.At the same time,more people can be interested in theoretical calculation and experience the charm of chemical science.In this paper,the molecular morphology theory provides a more intuitive understanding of molecular bonding process.With the combination of images and animation,there is also a new direction and cognition for the study of molecular bonding process.