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

作者：Xiao Peng Mi, Hui Lü, Tianlv Xu, Herbert Früchtl, Tanja van Mourik, Martin J. Paterson, Steven R. Kirk, Samantha Jenkins · 发表于：Journal of Computational Chemistry · 年份：2023 · DOI：10.1002/jcc.27225 · 被引用次数：5 · 研究领域：Laser-Matter Interactions and Applications、Advanced Chemical Physics Studies、Spectroscopy and Quantum Chemical Studies

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.