Decay properties of spatial molecular orbitals

Using properties of the Fourier transform we prove that if a Hartree–Fock molecular spatial orbital is in L 1 ( R 3 ) , then it decays to zero as its argument diverges to infinity. The proof is rigorous, elementary and short. Our result implies that occupied orbitals with positive eigenvalues will decay to zero provided they are in L 1 .

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Publication Details

Journal
Results in Applied Mathematics
Published
2025-01-16
DOI
https://doi.org/10.1016/j.rinam.2025.100540
Primary Topic
Molecular Junctions and Nanostructures
Type
article
Field-Weighted Citation Impact
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article

Decay properties of spatial molecular orbitals

R.A Zalik
Results in Applied Mathematics
Molecular Junctions and Nanostructures
article

Decay properties of spatial molecular orbitals

R.A Zalik
article en

Abstract

Using properties of the Fourier transform we prove that if a Hartree–Fock molecular spatial orbital is in L 1 ( R 3 ) , then it decays to zero as its argument diverges to infinity. The proof is rigorous, elementary and short. Our result implies that occupied orbitals with positive eigenvalues will decay to zero provided they are in L 1 .

Results in Applied MathematicsVol. 25
Auburn University (US)
Openalex Percentile: Top 99%
Molecular Junctions and Nanostructures
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Decay properties of spatial molecular orbitals — R.A Zalik · Results in Applied Mathematics (2025) | TGRS Research Map | TGRS