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Three-Center Bond Index Profiles
Chemistry and Biochemistry Faculty Publications (1996)
  • T. Kar
  • Steve Scheiner, Utah State University

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
Publication Date
January 1, 1996
Citation Information
Three-Center Bond Index Profiles T. Kar, S. Scheiner J. Mol. Struct., Theochem 1996 370 45-49.