Partial-wave decomposition of the one-electron properties of the LiH molecule computed with explicitly correlated basis sets

Two one-electron properties of the LiH molecule in its ground state at the internuclear distance of 3.015 bohr, namely the number of electrons and their kinetic energy, are decomposed into contributions due to projections (described by the quantum number m) of individual angular momenta onto the mol...

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Bibliographic Details
Published inMolecular physics Vol. 120; no. 19-20
Main Authors Strasburger, Krzysztof, Cioslowski, Jerzy
Format Journal Article
LanguageEnglish
Published Abingdon Taylor & Francis 18.10.2022
Taylor & Francis Ltd
Subjects
Decomposition
Electrons
Kinetic energy
Wave functions
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Summary:Two one-electron properties of the LiH molecule in its ground state at the internuclear distance of 3.015 bohr, namely the number of electrons and their kinetic energy, are decomposed into contributions due to projections (described by the quantum number m) of individual angular momenta onto the molecular axis. For sufficiently accurate electronic wavefunctions obtained with explicitly correlated Gaussian basis sets, the results of these partial-wave decompositions are found to obey the asymptotics valid at that stem from the off-diagonal cusp in the one-electron reduced density matrix. It turns out that the kinetic energy may be accurately extrapolated to the complete-basis-set limit, even if only the contributions pertaining to small values of are available.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2022.2048107