Title

Three-Center Bond Index Profiles

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

5-1996

Publisher

Elsevier

Volume

370

Issue

1

First Page

45

Last Page

49

DOI

10.1016/S0166-1280(96)04662-3

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.

Comments

http://www.sciencedirect.com/science/article/pii/S0166128096046623

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure: TheoChem.

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