Influence of an electric field on the topological stability of the neutral lithium dimer

Xinxin Feng, Alireza Azizi, Tianlv Xu, Wenjing Yu, Xiaopeng Mi, Hui Lu, Herbert Früchtl, Tanja van Mourik, Steven R. Kirk*, Samantha Jenkins*

*Corresponding author for this work

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Abstract

In this investigation, we seek to understand the role of non-nuclear attractors (NNAs) of the neutral Li2 dimer subjected to an electric (±E) field that is directed parallel (±Ex) and perpendicular (±Ey) to the bond-path. The ±Ex-fields and ±Ey-fields are separately applied to the Li2 molecular graph until the bond ruptures. The next generation quantum theory of atoms in molecules (NG-QTAIM) interpretation of bonding was constructed with the stress tensor σ(r) eigenvectors on the Hessian of ρ(r) molecular graph. The asymmetry induced by both the ±Ey-field and ±Ex-field was detected in terms of the rotation of the orthogonal triad of stress tensor σ(r) eigenvectors {e, e, e} relative to the Cartesian coordinate frame. The orthogonal triad of Hessian of ρ(r) eigenvectors {e1, e2, e3} however, were only able to detect rotation induced by the high degree of asymmetry present for bent bond-paths induced by the ±Ey-fields. Larger movement of the NNAs along the bond-path correlated with greater bond critical point (BCP) bond metallicity ξ(rb). The effect of applying the ±Ex-field was compared with unpublished results on neutral Li2 subject to a stretching distortion. The lack of NNA motion along the bond-path for the stretching distortion correlated with a lower degree of bond metallicity ξ(rb). The stress tensor σ(r) eigenvectors have a unique ability to detect rotation relative to the Cartesian coordinate frame for high bond-path symmetry occurring for the bond-stretching distortion and application of the ±Ex-field. Suggestions for future work are provided.
Original languageEnglish
Article numbere27180
JournalInternational Journal of Quantum Chemistry
Volume123
Issue number18
Early online date9 Jun 2023
DOIs
Publication statusPublished - 15 Sept 2023

Keywords

  • Electric field
  • Lithium dimer
  • Metallicity
  • Non-nuclear attractor

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