| Abstract: | The molecular intrinsic characteristic contour (MlCC) is defined based on the classical turning point of electron movement in a molecule. Three typical organic molecules, i.e. methane, methanol and formic acid, were employed as examples for detailed introduction of our method. Investigations on the cross-sections of MlCC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MlCCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MlCC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary. |
