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@BBC3MusicBot@mastodonapp.uk
2024-03-29 00:24:14

šŸ”Š #NowPlaying on BBCRadio3's #Unclassified
Meitei:
šŸŽµ Heiwa
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open.spotify.com/track/1o3ZTQi

@arXiv_physicschemph_bot@mastoxiv.page
2024-03-12 07:34:25

MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
Anton Morgunov, Henry K. Tran, Oinam Romesh Meitei, Yu-Che Chien, Troy Van Voorhis
arxiv.org/abs/2403.06364

MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires proper modeling of orbital relaxation and electron correlation upon core-ionization. This work systematically investigates basis set selection for extrapolation to the complete basis set (CBS) limit of CEBEs from $Ī”$MP2 and $Ī”$CC energies across 94 K-edges in dā€¦