| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2013: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Outline of Final Research Achievements |
We have developed the calculation and analysis methods for clarifying the relationship between the electronic structures and (non)linear optical spectra of open-shell singlet condensed-ring conjugated molecular systems. We have developed the ab initio MO quantum master equation dynamics method for the calculation and analysis of dynamics second-order nonlinear optical response properties, and applied the method in order to clarify the structure-property relationship for substituent effects and frequency dispersions of the SHG spectra of pi-conjugated systems. We have also performed the multi-reference perturbation theory based calculations in order to examine the one and two photon absorption properties of open-shell singlet condensed-ring conjugated molecular systems by comparing the computational results with the experiments. We also considered the open-shell quinoidal oligothiophenes, as well as the localized diradicals, and clarified the structure-NLO property relationships.
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