@article{oai:nagoya.repo.nii.ac.jp:00012285,
 author = {Bonnet, Marie-Laure and Robert, Vincent and Tsuchiizu, Masahisa and Omori, Yukiko and Suzumura, Yoshikazu},
 issue = {21},
 journal = {THE JOURNAL OF CHEMICAL PHYSICS},
 month = {Jun},
 note = {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.},
 pages = {214705--214705},
 title = {Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3},
 volume = {132},
 year = {2010}
}