Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study

Dawoud, Jamal N.; Alomari, Mohammed I.

doi:10.1007/s11224-018-1147-8

Cited by 7 publications

(1 citation statement)

References 24 publications

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“…In addition, the bond order (BO) of the H2 molecule within the complex was also calculated to understand the nature of complexation. This can be obtained based on NBO analysis calculations using the MP2/aug-cc-pVTZ method [25].…”

Section: Computational Detailsmentioning

confidence: 99%

Sequential bond energy, binding energy and structures of Be+.(H2)1-3 complexes

Dawoud

2022

Preprint

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The binding energy and structures of the Be cations with H2 molecules are studied theoretically at the level of the MP2 method. In this study, the aug-cc-pVTZ basis set is used to describe the electronic configuration of these atoms in these complexes. The structures of these complexes are determined for the \({Be}^{+}\bullet {\left({H}_{2}\right)}_{1-3}\) complexes. A tee and a vee shaped structure are obtained for mono- and di-ligated complexes, respectively. The tri- ligated complex is found to have trigonal prism geometry. The sequential bond energies of the \({Be}^{+}\bullet {\left({H}_{2}\right)}_{1-3}\) complexes are also examined. Differences in the electrostatic interaction energies and repulsive forces among H2 ligands in these complexes could be the cause of the variety in the observed trend in sequential bond dissociation energy values.

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Section: Computational Detailsmentioning

confidence: 99%