By utilizing the classical turning point of the electron movement, we have defined and computed the mo-lecular intrinsic characteristic contour (MICC) via the com-bination of the ab initio quantum chemistry computatio...By utilizing the classical turning point of the electron movement, we have defined and computed the mo-lecular intrinsic characteristic contour (MICC) via the com-bination of the ab initio quantum chemistry computational method with the ionization potential measured by photo-electron spectroscopy experiment. In this paper, we calcu-lated the MICCs of several small organic molecules contain-ing oxygen atom for the first time. The three-dimensional pictures have been drawn, by performing a large number of calculations. The analysis on some characterized cross-sec-tions of the MICC can provide atomic spatial changing information in the process of forming a molecule.展开更多
The molecular intrinsic characteristic contour (MICC) is defined based on the clas-sical turning point of electron movement in a molecule. Three typical organic molecules, i.e. methane, methanol and formic acid, were ...The molecular intrinsic characteristic contour (MICC) is defined based on the clas-sical 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 MICC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MICCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MICC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary.展开更多
文摘By utilizing the classical turning point of the electron movement, we have defined and computed the mo-lecular intrinsic characteristic contour (MICC) via the com-bination of the ab initio quantum chemistry computational method with the ionization potential measured by photo-electron spectroscopy experiment. In this paper, we calcu-lated the MICCs of several small organic molecules contain-ing oxygen atom for the first time. The three-dimensional pictures have been drawn, by performing a large number of calculations. The analysis on some characterized cross-sec-tions of the MICC can provide atomic spatial changing information in the process of forming a molecule.
基金the National Natural Science Foundation of China(Grant No.20073018).
文摘The molecular intrinsic characteristic contour (MICC) is defined based on the clas-sical 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 MICC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MICCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MICC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary.
