Ab initio electronic analysis of the hydride transfer in the [CH3-H-CH3]+ system

Abstract

The electronic aspects of the hydride transfer process between CH4 and CH 3 + fragments, are studied theoretically withab initio molecular orbital 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 being transferred. From these analyses, charge migrating diagrams are depicted to obtain a more visual information. Further analysis is performed from the contour maps of the electronic charge density, together with the analysis of its gradient and laplacian. Basis set and electronic correlation effects are also discussed. Finally, the effect of applying a uniform electric field is assessed.