{
  "abstract": "We present a perturbative framework for computing the dynamics of an electronic wave packet launched by an attosecond x-ray pulse in a neutral molecule. The x-ray pulse excites the molecule via both x-ray absorption and Impulsive Stimulated X-ray Raman Scattering (ISXRS), coherently populating both the core-excited states and valence-excited states. We describe the electronic structure within the Equation-of-Motion Coupled-Cluster framework, adopting a compact representation of the sum over states expression characterizing the second-order perturbative description of ISXRS. We study the coherent electronic dynamics in OCS and oxazole utilizing the time-dependent difference electron density, decomposing it in terms of its perturbative components. While the core-excited components dominate the initial stages of the dynamics, the valence-excited components dominate the electronic dynamics on a longer time scale. The pulse polarization controls the symmetry of the states included in the wave packet. We show how the spatial symmetry of the states plays a role in shaping the spatial properties of charge migration. The atom-specificity of the ISXRS process translates directly into the initial localization of the wave packet. This determines the starting point of charge migration, shaping its subsequent evolution.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2606.22102",
  "author_total": 6,
  "authors": [
    {
      "name": "Emanuele Rossi"
    },
    {
      "name": "Stasis Chuchurka"
    },
    {
      "name": "Kaushik D. Nanda"
    },
    {
      "name": "Anna I. Krylov"
    },
    {
      "name": "Nina Rohringer"
    },
    {
      "name": "Robin Santra"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8y5kyn4rwk0zr.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2606.22102",
  "fulltext_url": null,
  "id": "8y5kyn4rwk0zr",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2606.22102",
  "language": null,
  "licence": "CC-BY-SA-4.0",
  "licence_label": "CC BY-SA 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-sa/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2606.22102",
  "pmcid": null,
  "pmid": null,
  "published": "2026-06-20",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8y5kyn4rwk0zr.ris",
  "sources": [
    {
      "first_seen": "2026-11-10T06:21:04Z",
      "native_id": "2606.22102",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2606.22102"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    }
  ],
  "title": "Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processes",
  "title_text": "Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processes",
  "type": "preprint",
  "updated_at": "2026-11-10T06:21:04Z",
  "url": "https://research.draconitic.com/paper/8y5kyn4rwk0zr",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1103/sprw-mrh2",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}