The Total Position Spread in mixed-valence compounds: A study on the H4+ model system
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Updated: Apr 5, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Gian Luigi Bendazzoli1, Muammar El Khatib2, Stefano Evangelisti2
1P. A. M. Università di Bologna, Dipartimento di Chimica Industriale "Toso Montanari,", Viale Risorgimento 4, I-40136, Bologna, Italy.
Abstract:
The behavior of the Total Position Spread (TPS) tensor, which is the second moment cumulant of the total position operator, is investigated in the case of a mixed-valence model system. The system consists of two H2 molecules placed at a distance D. If D is larger than about 4 bohr, the singly ionized system shows a mixed-valence character. It is shown that the magnitude of the TPS has a strong peak in the region of the avoided crossing. We believe that the TPS can be a powerful tool to characterize the behavior of the electrons in realistic mixed-valence compounds.
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