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Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3
Bonnet, Marie-Laure
38790
Robert, Vincent
38791
Tsuchiizu, Masahisa
38792
Omori, Yukiko
38793
Suzumura, Yoshikazu
38794
Starting from the structure of the (TTM-TTP)I3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature, symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties.
journal article
American Institute of Physics
2010-06
application/pdf
THE JOURNAL OF CHEMICAL PHYSICS
21
132
214705
214705
http://hdl.handle.net/2237/14165
http://dx.doi.org/10.1063/1.3432764
0021-9606
https://nagoya.repo.nii.ac.jp/record/12285/files/GetPDFServlet.pdf
eng
https://doi.org/10.1063/1.3432764
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.