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

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

doi:10.1016/j.cplett.2024.141391

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

Simulated circularly-polarized 10 femtosecond 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 NGQTAIM trajectories was discovered.

Original language	English
Article number	141391
Number of pages	7
Journal	Chemical Physics Letters
Volume	848
Early online date	5 Jun 2024
DOIs	https://doi.org/10.1016/j.cplett.2024.141391
Publication status	Published - 1 Aug 2024

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Copyright © 2024 the Authors. This work has been made available online in accordance with the University of St Andrews Open Access policy. This accepted manuscript is distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. The final published version of this work is available at https://doi.org/10.1016/j.cplett.2024.141391.
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@article{ae4f70a0ae8d4b5dbc63c114c51fa7e2,

title = "Chirality reversal with the carrier-envelope phase: a next generation QTAIM interpretation",

abstract = "Simulated circularly-polarized 10 femtosecond 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 NGQTAIM trajectories was discovered.",

author = "Xinjie Zhou and Huan He and Genwei Hong and \{Peng Mi\}, Xiao and Tianlv Xu and Herbert Fruchtl and \{van Mourik\}, Tanja and Paterson, \{Martin, J.\} and Kirk, \{Steven R.\} and Samantha Jenkins",

note = "Funding: The Hunan Natural Science Foundation of China project gratefully acknowledged approval number: 2022JJ30029. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for the support of S.J. and S.R.K. MJP thanks the EPSRC for funding through grants EP/T021675 and EP/V006746.",

year = "2024",

month = aug,

day = "1",

doi = "10.1016/j.cplett.2024.141391",

language = "English",

volume = "848",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Chirality reversal with the carrier-envelope phase

T2 - a next generation QTAIM interpretation

AU - Zhou, Xinjie

AU - He, Huan

AU - Hong, Genwei

AU - Peng Mi, Xiao

AU - Xu, Tianlv

AU - Fruchtl, Herbert

AU - van Mourik, Tanja

AU - Paterson, Martin, J.

AU - Kirk, Steven R.

AU - Jenkins, Samantha

N1 - Funding: The Hunan Natural Science Foundation of China project gratefully acknowledged approval number: 2022JJ30029. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for the support of S.J. and S.R.K. MJP thanks the EPSRC for funding through grants EP/T021675 and EP/V006746.

PY - 2024/8/1

Y1 - 2024/8/1

N2 - Simulated circularly-polarized 10 femtosecond 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 NGQTAIM trajectories was discovered.

AB - Simulated circularly-polarized 10 femtosecond 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 NGQTAIM trajectories was discovered.

U2 - 10.1016/j.cplett.2024.141391

DO - 10.1016/j.cplett.2024.141391

M3 - Article

SN - 0009-2614

VL - 848

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 141391

ER -

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

Abstract

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