Show simple item record

Files in this item


Item metadata

dc.contributor.authorMi, Xiao Peng
dc.contributor.authorLu, Hui
dc.contributor.authorXu, Tianlv
dc.contributor.authorFrüchtl, Herbert
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorPaterson, Martin J.
dc.contributor.authorKirk, Steven R.
dc.contributor.authorJenkins, Samantha
dc.identifier.citationMi , X P , Lu , H , Xu , T , Früchtl , H , van Mourik , T , Paterson , M J , Kirk , S R & Jenkins , S 2023 , ' Response of the mechanical and chiral character of ethane to ultra-fast laser pulses ' , Journal of Computational Chemistry , vol. Early View .
dc.identifier.otherPURE: 293744141
dc.identifier.otherPURE UUID: 184b7b7d-c809-4987-a4f0-a08f01ea1a49
dc.identifier.otherORCID: /0000-0001-6647-4266/work/142499086
dc.identifier.otherORCID: /0000-0001-7683-3293/work/142499327
dc.identifier.otherScopus: 85170712167
dc.descriptionFunding: 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. H.F. and T.v.M. gratefully acknowledge computational support via the EaStCHEM Research Computing Facility. We also would like to thank our sponsor Paul Ayers for provision access to SHARCnet Compute Canada supercomputing facilities.en
dc.description.abstractA 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.
dc.relation.ispartofJournal of Computational Chemistryen
dc.rightsCopyright © 2023 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
dc.subjectElectron dynamicsen
dc.subjectNext generation quantum theory of atoms in moleculesen
dc.subjectUltra-fast laseren
dc.subjectQD Chemistryen
dc.titleResponse of the mechanical and chiral character of ethane to ultra-fast laser pulsesen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

This item appears in the following Collection(s)

Show simple item record