Three-Center Bond Index Profiles
Journal of Molecular Structure: TheoChem
Three-center two-electron bond index profiles of some simple molecules containing H, Li and B atoms have been calculated using suitable basis sets at the HF level. These profiles correspond to the formation of H3+ from H2 and H+, rotation of the BH2 units of B2H6 and variation of the HLiH angle of LiH3. The three-center bond index is found to be maximum near to the geometry of energy minimum. Higher three-center bond indices are observed for LiH dimer and B4+ at their equilibrium geometry than at an alternative structure.
Three-Center Bond Index Profiles T. Kar, S. Scheiner J. Mol. Struct., Theochem 1996 370 45-49.
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