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Journal article

Towards high-resolution X-ray scattering as a probe of electron correlation

Abstract:

X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree–Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interaction (FCI). Even for the seemingly straightforward case of ground state Ne, the accuracy of the total scattering is significantly better with a more correlated wavefunction. Scanning the bond distance in ground state CO shows that the total s...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/d2cp02933b

Authors


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Role:
Author
ORCID:
0000-0003-1045-7760
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Role:
Author
ORCID:
0000-0002-9642-8399
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
ORCID:
0000-0001-9848-7010
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Role:
Author
ORCID:
0000-0002-0012-974X
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Peter's College
Role:
Author
ORCID:
0000-0002-3347-8137
More from this funder
Name:
Knut och Alice Wallenbergs Stiftelse
Publisher:
Royal Society of Chemistry
Journal:
Physical Chemistry Chemical Physics More from this journal
Volume:
24
Issue:
39
Pages:
24542-24552
Publication date:
2022-10-04
Acceptance date:
2022-09-12
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Pmid:
36193799
Language:
English
Keywords:
Pubs id:
1282130
Local pid:
pubs:1282130
Deposit date:
2022-11-11

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