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  Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective

Khosravi, E., Abedi, A., Rubio, A., & Maitra, N. T. (2017). Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective. Physical Chemistry Chemical Physics, 19(12), 8269-8281. doi:10.1039/c6cp08539c.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-1C16-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A4B7-5
Genre: Journal Article

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This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

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https://arxiv.org/abs/1612.00507 (Preprint)
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https://dx.doi.org/10.1039/c6cp08539c (Publisher version)
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 Creators:
Khosravi, E.1, Author
Abedi, A.1, Author
Rubio, Angel1, 2, Author              
Maitra, N. T.3, Author
Affiliations:
1Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU, 20018 San Sebastián, Spain, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA, ou_persistent22              

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Free keywords: INTENSE LASER FIELDS; QUANTUM-CLASSICAL DYNAMICS; DISSOCIATIVE IONIZATION; HARMONIC-GENERATION; H-2(+); MODEL; LOCALIZATION; PULSES
 Abstract: It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H2+ can have large contributions arising from dynamic electron–nuclear correlation, going beyond what any Coulombic-based model can provide. This potential is defined via the exact factorization of the molecular wavefunction that allows the construction of a Schrödinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the nuclear system and any external fields. Here we study enhanced ionization in isotopologues of H2+ in order to investigate the nuclear-mass-dependence of these terms for this process. We decompose the exact potential into components that naturally arise from the conditional wavefunction, and also into components arising from the marginal electronic wavefunction, and compare the performance of propagation on these different components as well as approximate potentials based on the quasi-static or Hartree approximation with the exact propagation. A quasiclassical analysis is presented to help analyse the structure of different non-Coulombic components of the potential driving the ionizing electron.

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Language(s): eng - English
 Dates: 2016-12-012016-12-142017-02-142017-03-282017-03-28
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1612.00507
DOI: 10.1039/c6cp08539c
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Project name : We acknowledge support from the European Research Council (ERC-2015-AdG-694097), Grupos Consolidados (IT578-13), and the European Union's Horizon 2020 Research and Innovation programme under grant agreement no. 676580. A. K. and A. A. acknowledge funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement no. 704218 and 702406, respectively. N. T. M. thanks the National Science Foundation, grant CHE-1566197, for support. Open Access funding provided by the Max Planck Society.
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 19 (12) Sequence Number: - Start / End Page: 8269 - 8281 Identifier: ISSN: 1463-9076
CoNE: /journals/resource/954925272413_1