Nonlinear optical properties of molecular crystals: An innovative approach to their determination using high-resolution X-ray diffraction data

分子晶体的非线性光学特性：利用高分辨率 X 射线衍射数据确定其非线性光学特性的创新方法

• 批准号: DP0452357
• 负责人: Prof Mark Spackman
• 金额: $ 43.4万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2004
• 资助国家: 澳大利亚
• 起止时间: 2004-01-01 至 2009-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0452357
• 关键词: Nonlinear; optical; properties; molecular; crystals

This project will make a novel contribution towards the creation and optimisation of new optically-active materials, an objective central to future photon science and information technology. By developing and implementing innovative approaches in the charge density analysis of high-resolution, low-temperature single-crystal X-ray diffraction data, we will obtain in-crystal estimates of the electronic part of molecular (hyper)polarisabilities and related bulk susceptibilities, for crystals of selected important organic nonlinear optical (NLO) materials. The program will exploit advances in CCD technology for X-ray data collection, procedures for electron density and wavefunction fitting, and analysis of molecular dynamics in crystals.

该项目将为创造和优化新的光学活性材料做出新的贡献，这是未来光子科学和信息技术的客观核心。通过开发和实施高分辨率、低温单晶x射线衍射数据的电荷密度分析的创新方法，我们将获得分子（超）极化和相关体磁化率的晶体内估计，用于选择重要的有机非线性光学（NLO）材料晶体。该项目将利用CCD技术在x射线数据收集、电子密度和波函数拟合程序以及晶体分子动力学分析方面的进步。