dorsal/arxiv
View SchemaCore excitation in Ozone localized to one of two symmetry-equivalent chemical bonds - molecular alignment through vibronic coupling
| Authors | K. Wiesner, A. Naves de Brito, S. L. Sorensen, N. Kosugi, O. Bjorneholm |
|---|---|
| Categories | |
| ArXiv ID | physics/0408042 |
| URL | https://arxiv.org/abs/physics/0408042 |
| DOI | 10.1063/1.1881192 |
| Journal | Journal of Chemical Physics 122 (2005) 154303 |
Abstract
Core excitation from terminal oxygen O$_T$ in O$_3$ is shown to be an excitation from a localized core orbital to a localized valence orbital. The valence orbital is localized to one of the two equivalent chemical bonds. We experimentally demonstrate this with the Auger Doppler effect which is observable when O$_3$ is core-excited to the highly dissociative O$_{T}$1s$^{-1}$7a$_1^1$ state. Auger electrons emitted from the atomic oxygen fragment carry information about the molecular orientation relative to the electromagnetic field vector at the moment of excitation. The data together with analytical functions for the electron-peak profiles give clear evidence that the preferred molecular orientation for excitation only depends on the orientation of one bond, not on the total molecular orientation. The localization of the valence orbital "7a$_1$" is caused by mixing of the valence orbital "5b$_2$" through vibronic coupling of anti-symmetric stretching mode with b$_2$-symmetry. To the best of our knowledge, it is the first discussion of the localization of a core excitation of O$_3$. This result explains the success of the widely used assumption of localized core excitation in adsorbates and large molecules.
{
"annotation_id": "3dfe16d7-f5f1-499d-abdd-21f6b79b382d",
"date_created": "2026-03-02T18:00:52.608000Z",
"date_modified": "2026-03-02T18:00:52.608000Z",
"file_hash": "188dca378d76b84f8d33e256826a66f427a1ec769946dabce5de488a45e5d480",
"private": false,
"record": {
"abstract": "Core excitation from terminal oxygen O$_T$ in O$_3$ is shown to be an\nexcitation from a localized core orbital to a localized valence orbital. The\nvalence orbital is localized to one of the two equivalent chemical bonds. We\nexperimentally demonstrate this with the Auger Doppler effect which is\nobservable when O$_3$ is core-excited to the highly dissociative\nO$_{T}$1s$^{-1}$7a$_1^1$ state. Auger electrons emitted from the atomic oxygen\nfragment carry information about the molecular orientation relative to the\nelectromagnetic field vector at the moment of excitation. The data together\nwith analytical functions for the electron-peak profiles give clear evidence\nthat the preferred molecular orientation for excitation only depends on the\norientation of one bond, not on the total molecular orientation. The\nlocalization of the valence orbital \"7a$_1$\" is caused by mixing of the valence\norbital \"5b$_2$\" through vibronic coupling of anti-symmetric stretching mode\nwith b$_2$-symmetry. To the best of our knowledge, it is the first discussion\nof the localization of a core excitation of O$_3$. This result explains the\nsuccess of the widely used assumption of localized core excitation in\nadsorbates and large molecules.",
"arxiv_id": "physics/0408042",
"authors": [
"K. Wiesner",
"A. Naves de Brito",
"S. L. Sorensen",
"N. Kosugi",
"O. Bjorneholm"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.1881192",
"journal_ref": "Journal of Chemical Physics 122 (2005) 154303",
"title": "Core excitation in Ozone localized to one of two symmetry-equivalent chemical bonds - molecular alignment through vibronic coupling",
"url": "https://arxiv.org/abs/physics/0408042"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "b42d483b-4300-47ad-9fce-9274153ecd7f",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}