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

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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 ... Click to show full abstract

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 ...

Keywords: effective exchange; comparison effective; exchange; chains single; integrals chains; exchange integrals

Journal Title: Chemistry Letters
Year Published: 2020

Link to full text (if available)


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