Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/222725
Title: Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
Author: Sousa Romero, Carmen
Bagus, Paul S.
Illas i Riera, Francesc
Keywords: Aldehids
Molècules
Energia
Aldehydes
Molecules
Energy
Issue Date: 8-Feb-2024
Publisher: American Chemical Society
Abstract: The analysis of the C(1s) and O(1s) core-level binding energies (CLBEs) of selected molecules computed by means of total energy Hartree–Fock (ΔSCF-HF) differences shows that in some cases, the calculated values for the C(1s) are larger than the experiment, which is unexpected. The origin of these unexpected errors of the Hartree–Fock ΔSCF BEs is shown to arise from static, nondynamical, electron correlation effects which are larger for the ion than for the neutral system. Once these static correlation effects are included by using complete active space self-consistent field (CASSCF) wave functions that include internal correlation terms, the resulting ΔSCF BEs are, as expected, smaller than measured values.
Note: Reproducció del document publicat a: https://doi.org/10.1021/acs.jpca.3c07567
It is part of: Journal of Physical Chemistry A, 2024, vol. 128, num.5, p. 895-901
URI: https://hdl.handle.net/2445/222725
Related resource: https://doi.org/10.1021/acs.jpca.3c07567
ISSN: 1089-5639
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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