Coherences of charge migration increasing with molecular size: A case study for chloro-alkyne ions H(CC)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow/><mml:mi>n</mml:mi></mml:msub><mml:mi mathvariant="normal">Cl</mml:mi

A key goal of ultrafast science is to pursue long-lived electronic coherences during molecular processes. The electronic coherence during charge migration can be characterized by the strength of the electronic flux. We report the size dependence of the de- and recoherences of charge migration in <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mrow><a:mi mathvariant="normal">H</a:mi><a:mo>(</a:mo><a:mi>CC</a:mi><a:mo>)</a:mo></a:mrow><a:mi>n</a:mi></a:msub><a:msup><a:mrow><a:mi>Cl</a:mi></a:mrow><a:mo>+</a:mo></a:msup></a:mrow></a:math> by systematic quantum dynamics simulations for <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mrow><c:mi>n</c:mi><c:mo>=</c:mo><c:mn>1</c:mn><c:mtext>–</c:mtext><c:mn>4</c:mn></c:mrow></c:math>. The result is counterintuitive, namely the overall extent of electronic coherence increases with molecular size. Charge migration in the longest ions lasts for more than 100 fs, while it stops at about 10 fs in many previously investigated molecules.

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Publication Details

Journal
Physical Review Research
Published
2025-04-03
DOI
https://doi.org/10.1103/physrevresearch.7.l022003
Citations
1
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
Field-Weighted Citation Impact
1.25

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article

Coherences of charge migration increasing with molecular size: A case study for chloro-alkyne ions H(CC)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow/><mml:mi>n</mml:mi></mml:msub><mml:mi mathvariant="normal">Cl</mml:mi

Huihui Wang, Xue Ren, Yonggang Yang, Liantuan Xiao et al.
1 citations
Physical Review Research
Spectroscopy and Quantum Chemical Studies
1.25
article

Coherences of charge migration increasing with molecular size: A case study for chloro-alkyne ions H(CC)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow/><mml:mi>n</mml:mi></mml:msub><mml:mi mathvariant="normal">Cl</mml:mi

Huihui Wang, Xue Ren, Yonggang Yang, Liantuan Xiao, Suotang Jia, X. Ren
article en
1 citations

Abstract

A key goal of ultrafast science is to pursue long-lived electronic coherences during molecular processes. The electronic coherence during charge migration can be characterized by the strength of the electronic flux. We report the size dependence of the de- and recoherences of charge migration in <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mrow><a:mi mathvariant="normal">H</a:mi><a:mo>(</a:mo><a:mi>CC</a:mi><a:mo>)</a:mo></a:mrow><a:mi>n</a:mi></a:msub><a:msup><a:mrow><a:mi>Cl</a:mi></a:mrow><a:mo>+</a:mo></a:msup></a:mrow></a:math> by systematic quantum dynamics simulations for <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mrow><c:mi>n</c:mi><c:mo>=</c:mo><c:mn>1</c:mn><c:mtext>–</c:mtext><c:mn>4</c:mn></c:mrow></c:math>. The result is counterintuitive, namely the overall extent of electronic coherence increases with molecular size. Charge migration in the longest ions lasts for more than 100 fs, while it stops at about 10 fs in many previously investigated molecules.

Physical Review ResearchVol. 7(2)
Shanxi University of Traditional Chinese Medicine (CN)
National Natural Science Foundation of China, National Key Research and Development Program of China
Openalex Percentile: Top 23%
Spectroscopy and Quantum Chemical Studies
1.25
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