The molecular intrinsic characteristic contours (MICCs) of some small organic molecules

摘要

A new representation of the molecular intrinsic characteristic contour (MICC) is carried out by using an ab initio method for some small organic molecules, such as methane, ethane, ethylene, acetylene and formaldehyde. The detailed comparison of the MICCs for these molecules with the respective isolated atomic characteristic boundary radii have been done for giving direct information about the spatial change in forming the molecules from individual atoms. These knowledge and related pictures of the potential acting on an electron within a molecule may be useful in discussing the molecular properties and chemical bonding.