The total Position Spread in mixed-valence compounds: A study on the H4+ model system
Article first published online: 14 FEB 2014
Copyright © 2014 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 10, pages 802–808, 15 April 2014
How to Cite
How to cite this article: J. Comput. Chem. 2014, 35, 802–808. DOI: 10.1002/jcc.23557., , , .
- Issue published online: 10 MAR 2014
- Article first published online: 14 FEB 2014
- Manuscript Accepted: 15 JAN 2014
- Manuscript Revised: 19 DEC 2013
- Manuscript Received: 13 OCT 2013
- University of Toulouse and the French CNRS
- ANR-DFG and the French CNRS. Grant Number: ANR-11-INTB-1009
- mixed-valence systems;
- Total Position Spread tensor;
- Localization Tensor;
- full CI;
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. © 2014 Wiley Periodicals, Inc.