Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

Signatures of diradicals in x-ray absorption spectroscopy

Authors: Kevin Marin; Meng Huang; Francesco A. Evangelista;

Signatures of diradicals in x-ray absorption spectroscopy

Abstract

Theoretical simulations are critical to analyze and interpret the x-ray absorption spectrum of transient open-shell species. In this work, we propose a model of the many-body core-excited states of symmetric diradicals. We apply this model to analyze the carbon K-edge transitions of o-, m-, and p-benzyne, three organic diradicals with diverse and unusual electronic structures. The predictions of our model are compared with high-level multireference computations of the K-edge spectrum of the benzynes obtained with the driven similarity renormalization group truncated to third order. Our model shows the importance of a many-body treatment of the core-excited states of the benzynes and provides a theoretical framework to understand which properties of the ground state of these diradicals can be extracted from their x-ray spectrum.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    7
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
7
Top 10%
Average
Top 10%
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!