Chirality reversal with the carrier-envelope phase: A next generation QTAIM interpretation

Xinjie Zhou, Huan He, Genwei Hong, Xiao Peng Mi, Tianlv Xu, Herbert Früchtl, Tanja van Mourik, Martin J. Paterson, Steven R. Kirk, Samantha Jenkins

Research output: Contribution to journalArticlepeer-review

Abstract

Simulated circularly-polarized 10 fs laser pulses that induce a mixture of excited states are applied to ethane. Additionally, the carrier-envelope phase (CEP) angle ϕ, that quantifies the relationship between the time-varying direction of electric (E)-field and the amplitude envelope was used to manipulate the mechanical and chiral properties of ethane using Next Generation Quantum Theory of Atoms in Molecules (NG-QTAIM). The chirality assignments were reversed from S to R as the CEP angle ϕ was increased from ϕ = 0.0° to ϕ = 180°. A one-to-one mapping between the CEP angle ϕ and NG-QTAIM trajectories was discovered.
Original languageEnglish
Article number141391
JournalChemical Physics Letters
Volume848
Early online date3 Jun 2024
DOIs
Publication statusE-pub ahead of print - 3 Jun 2024

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