Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study

The effect of periodic structure on the effective exchange integral (Jab) was investigated using density functional theory calculations with plane-wave basis and approximate spin projection scheme (AP-DFT/plane-wave), for through-space (H-H) and through-bond (H-He-H) interaction systems. The calcula...

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Bibliographic Details
Published in:Chemistry letters 2020-02, Vol.49 (2), p.137-140
Main Authors: Tada, Kohei, Kawakami, Takashi, Kitagawa, Yasutaka, Okumura, Mitsutaka, Yamaguchi, Kizashi, Tanaka, Shingo
Format: Article
Language:English
Subjects:
Configuration interaction
Density functional theory
Exchanging
Integrals
Mathematical analysis
Periodic structures
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Summary:The effect of periodic structure on the effective exchange integral (Jab) was investigated using density functional theory calculations with plane-wave basis and approximate spin projection scheme (AP-DFT/plane-wave), for through-space (H-H) and through-bond (H-He-H) interaction systems. The calculation was validated by comparing single-molecule results for H-H and H-He-H with the full configuration interaction method. The estimated Jab suggests that periodic structures decrease Jab; the effective bond order increases and low-spin states are stabilized owing to the band structure. The spin contamination error is higher for periodic assemblies.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.190806