Three-center bond index profiles

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Journal of Molecular Structure: THEOCHEM, ISSN: 0166-1280, Vol: 370, Issue: 1, Page: 45-49

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Tapas Kar; Steve Scheiner
Elsevier BV; Elsevier
Biochemistry, Genetics and Molecular Biology; Physics and Astronomy; Chemistry; Charge centroid; Internal rotation; Localization
article description
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 H 3 + from H 2 and H +, rotation of the BH 2 units of B 2 H 6 and variation of the HLiH angle of LiH 3. 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 B 4 + at their equilibrium geometry than at an alternative structure.