Mechanism and molecular design of nonlinear optical properties originating in the flexibility of complex electronic systems

源自复杂电子系统灵活性的非线性光学特性的机制和分子设计

• 批准号: 18066010
• 负责人: NAKANO Masayoshi
• 金额: $ 11.71万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas
• 财政年份: 2006
• 资助国家: 日本
• 起止时间: 2006 至 2009
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-18066010/
• 关键词: 電子状態; 量子化学; 開殻分子; 非線形光学; 量子マスター方程式; ジラジカル; スピン; 密度汎関数法; 超分極率; ab initio法; グラフェン; フェナレニルラジカル; 量子ダイナミクス; 磁気的相互作用; abinitio 法; Ab initio法; マスター方程式; エキシトン; 電子状態; 量子化学; 開殻分子; 非線形光学; 量子マスター方程式; ジラジカル; スピン; 密度汎関数法; 超分極率; ab initio法; グラフェン; フェナレニルラジカル; 量子ダイナミクス; 磁気的相互作用; abinitio 法; Ab initio法; マスター方程式; エキシトン

We clarified the mechanism of generating nonlinear optical (NLO) phenomena of open-shell systems. The present study first elucidated a close connection between the magnetic interaction and third-order NLO properties, and then constructed novel control guidelines for NLO properties by tuning the diradical character and spin states. Several calculation methods for real open-shell molecules were proposed, and a new class of open-shell NLO molecules was designed. We also developed a quantum master equation approach based on the ab initio MO method, and succeeded in calculating dynamic NLO responses.

我们阐明了开放壳系统的非线性光学（NLO）现象的机制。本研究首先阐明了磁相互作用与三阶NLO特性之间的密切联系，然后通过调整圆锥形特征和自旋状态来构建NLO性质的新型控制指南。提出了实际的几种计算方法，并设计了一类新的开放壳NLO分子。我们还基于Ab Initio MO方法开发了一种量子主方程方法，并成功地计算了动态NLO响应。