Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals.

From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I(3) and the single-component molecular conductor [Au(tmdt)(2)]. First, by focusing on the isolated molecule, we determine the parameters for the model Hamiltonian so as to reproduce the CI Hamiltonian matrix. Next, we extend the analysis to two neighboring molecule pairs in the crystal and we perform similar calculations to evaluate the inter-molecular interactions. From the resulting tight-binding parameters, we analyze the band structure to confirm that two bands overlap and mix in together, supporting the multi-band feature. Furthermore, using a fragment decomposition, we derive the effective model based on the fragment MOs and show that the staking TTM-TTP molecules can be described by the zig-zag two-leg ladder with the inter-molecular transfer integral being larger than the intra-fragment transfer integral within the molecule. The inter-site interactions between the fragments follow a Coulomb law, supporting the fragment decomposition strategy.

Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3.

Starting from the structure of the (TTM-TTP)I(3) 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.

Correlates of community health service utilization for menopausal symptoms among urban Japanese women.

OBJECTIVES: This study aims to identify the factors associated with community health service utilization for menopausal symptoms among Japanese women in urban areas by using Andersen's behavioral model of health service use. DESIGN: A cross-sectional study was conducted. SAMPLE: The sample comprised 350 women aged 40-60 years living in a community in Japan. MEASUREMENTS: The independent variables were predisposing (demographics, social status, and health beliefs), enabling (family and community resources), and need factors (perceived health status and the need for community health services). The dependent variable was community health service utilization. A logistic regression model was used. RESULTS: 8 of the women were categorized in "treatment required" by simplified menopausal index score, and 103 women said that they would use the services. Knowledge regarding the services, OR: 1.814 (1.084-3.036); the absence of a negative attitude toward menopausal syndromes, OR: 0.605 (0.367-0.998); and the presence of a positive attitude, OR: 2.203 (1.070-4.536); influenced community health service utilization. CONCLUSIONS: An appropriate attitude toward menopausal symptoms was observed to be more relevant to community health service utilization than the experience or acuity of the menopausal symptoms themselves. Therefore, community-dwelling, middle-aged women should be provided with sufficient education regarding menopausal symptoms to encourage their utilization of community health services.