Bonding in B-2 and B-2(+): Insights from full configuration interaction and valence bond studies

Zahid Rashid, Joop H. van Lenthe, Remco W. A. Havenith*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)
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Abstract

Full Configuration Interaction (Full-CI) and Valence Bond Self-Consistent Field (VBSCF) methods have been used to study the electronic structure and bonding in B-2 and B-2(+) molecules. The bonding analysis based on these calculations shows that the B-2 molecule is stabilised due to the formation of a double a bond, one strong a-bond together with one second weaker a-bond, and two weak it bonds. Upon ionization one It electron is removed from the system and B-2(+) is formed, which has a one electron a bond, instead of a it bond. It has been shown that a few carefully chosen VB configurations are enough to describe the bonding; with these structures, geometrical parameters as well as dissociation energies of these unusual molecular species are in agreement with full-CI results. (C) 2017 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)92-95
Number of pages4
JournalComputational and Theoretical Chemistry
Volume1116
DOIs
Publication statusPublished - 15-Sep-2017

Keywords

  • 8(2)
  • B-2(+)
  • Valence bond theory
  • Full CI
  • Ab initio calculations
  • GROUND-STATE
  • 4TH BOND
  • VB-SCF
  • C-2
  • CONUNDRUM

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