Knowledge Bank

The geometry of $MnH2$ and $TiH2$ are studied through ab initio calculations. At the SCF level at theory and as can be expected, these molecules are computed to be either linear or bent depending on the electronic structure of the states considered. Preliminary results predict $TiH2$ to he bent and $MnH2$ to be linear. This is in contrast with the recent observation of an $MnH2$ bent species trapped in Ar and Ne matrices.[1] CI calculations are in progress to confirm these SCF results.