Response of the mechanical and chiral character of ethane to ultra-fast laser pulses

Xiao Peng Mi, Hui Lu, Tianlv Xu, Herbert Früchtl, Tanja van Mourik, Martin J. Paterson, Steven R. Kirk, Samantha Jenkins

Research output: Contribution to journalArticlepeer-review


A pair of simulated left and right circularly polarized ultra-fast laser pulses of duration 20 femtoseconds that induce a mixture of excited states are applied to ethane. The response of the electron dynamics is investigated within the next generation quantum theory of atoms in molecules (NG-QTAIM) using third-generation eigenvector-trajectories which are introduced in this work. This enables an analysis of the mechanical and chiral properties of the electron dynamics of ethane without needing to subject the C-C bond to external torsions as was the case for second-generation eigenvector-trajectories. The mechanical properties, in particular, the bond-flexing and bond-torsion were found to increase depending on the plane of the applied laser pulses. The bond-flexing and bond-torsion, depending on the plane of polarization, increases or decreases after the laser pulses are switched off. This is explainable in terms of directionally-dependent effects of the long-lasting superpositions of excited states. The chiral properties correspond to the ethane molecule being classified as formally achiral consistent with previous NG-QTAIM investigations. Future planned investigations using ultra-fast circularly polarized lasers are briefly discussed.

Original languageEnglish
JournalJournal of Computational Chemistry
Early online date12 Sept 2023
Publication statusE-pub ahead of print - 12 Sept 2023


  • chiral
  • electron dynamics
  • ethane
  • next generation quantum theory of atoms in molecules
  • ultra-fast laser

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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