Ab initio calaculations were performed for the development of an analytical potential energy surface for the electrostatic region of the Li-+H2 interaction. It was observed that the Li-(H2) electrostatic complex has a linear minimum energy structure with a De of 64.44 cm-1. The bound levels of Li was mathematically determined and analogous results for the D2 and HD isotopologies were also presented.
|Number of pages||8|
|Journal||Journal of Chemical Physics|
|State||Published - Jun 1 2002|