High resolution (e, 2e) spectroscopy of dimethyl ether

•We report high-resolution electron momentum spectroscopy of dimethyl ether.•The electronic structures of dimethyl ether were reproduced using high-level SAC-CI calculations.•The discrepancies between experiments and theories in the low momentum regions of 2b1 and 1a2 orbitals were investigated. We...

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Bibliographic Details
Published in:Journal of electron spectroscopy and related phenomena 2014-03, Vol.193, p.1-5
Main Authors: Miao, Y.R., Li, J.M., Deng, J.K., Ning, C.G.
Format: Article
Language:English
Subjects:
Benchmarking
Density functional theory
Dimethyl ether
Dyson orbital
e, 2e
High resolution
Mathematical analysis
Orbitals
SAC-CI
Spectra
Spectroscopy
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Summary:•We report high-resolution electron momentum spectroscopy of dimethyl ether.•The electronic structures of dimethyl ether were reproduced using high-level SAC-CI calculations.•The discrepancies between experiments and theories in the low momentum regions of 2b1 and 1a2 orbitals were investigated. We report high-resolution (e, 2e) spectra of dimethyl ether (H3COCH3) in combination with high-level theoretical calculations. The observed binding energy spectra and momentum distributions were compared with Hartree–Fock, density functional theory (DFT), and symmetry-adapted-cluster configuration-interaction (SAC-CI) calculations. In general, the theoretical momentum distributions based on Dyson orbital (DO) and Kohn–Sham orbital (KSO) agree well with the experimental momentum distributions except the discrepancies in the low momentum regions of 2b1 and 1a2 orbitals. The present high resolution experimental data provide a benchmark for the future rigorous theories.
ISSN:0368-2048
1873-2526
DOI:10.1016/j.elspec.2014.01.019