Article
Three-Center Bond Index Profiles
Chemistry and Biochemistry Faculty Publications
(1996)
Abstract
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.
Keywords
- three,
- center,
- bond,
- index,
- profiles
Disciplines
Publication Date
January 1, 1996
Citation Information
Three-Center Bond Index Profiles
T. Kar, S. Scheiner
J. Mol. Struct., Theochem 1996 370 45-49.