AB-INITIO ELECTRONIC ANALYSIS OF THE HYDRIDE TRANSFER IN THE [CH3-H-CH3]+ SYSTEM

The electronic aspects of the hydride transfer process between CH4 and CH3+ fragments, are studied theoretically with ab initio molecular or bital methods, subject to the constraint of maintaining a fix distance between both fragments. Mulliken and Natural population analyses are performed to gain an insight into the hydride character of the atom be ing transferred. From these analyses, charge migrating diagrams are de picted to obtain a more visual information. Further analysis is perfor med from the contour maps of the electronic charge density, together w ith the analysis of its gradient and laplacian. Basis set and electron ic correlation effects are also discussed. Finally, the effect of appl ying a uniform electric field is assessed.