Decay properties of spatial molecular orbitals
Using properties of the Fourier transform we prove that if a Hartree–Fock molecular spatial orbital is in L1(R3), 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 t...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-02-01
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| Series: | Results in Applied Mathematics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590037425000044 |
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