3-CENTER BOND INDEX PROFILES

Three-center two-electron bond index profiles of some simple molecules containing H, Li and B atoms have been calculated using suitable basi s sets at the HF level. These profiles correspond to the formation of H-3(+) from H-2 and H+, rotation of the BH2 units of B2H6 and variatio n of the HLiH angle of LiH3. The three-center bond index is found to b e maximum near to the geometry of energy minimum. Higher three-center bond indices are observed for LiH dimer and BH4+ at their equilibrium geometry than at an alternative structure.