Theoretical Studies of Excited State Electronic Structure and Dynamics

激发态电子结构与动力学的理论研究

• 批准号: 9727655
• 负责人: Karl Freed
• 金额: $ 46万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-03-01 至 2002-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9727655&HistoricalAwards=false
• 关键词: Theoretical; Studies; Excited; State; Electronic

Karl Freed of the University of Chicago is supported by the Theoretical and Computational Chemistry Program to continue the development of the correlated effective valence shell Hamiltonian method for describing the electronic structure of large molecules. Applications include photochemical reactions, nonadiabatic couplings in photodissociations, electronic spectra of conjugated pi-electron systems, and biological chromophores in their native protein environments. The development of theoretical tools for describing how electrons in atoms and molecules interact with radiation and how this interaction affects the chemical reactivity of the atoms and molecules is key to understanding and predicting much of photochemistry. In particular, the theoretical studies of protein chromophores are an important contribution to the understanding of photoreactive biological systems.

芝加哥大学的卡尔·弗里德得到了理论与计算化学项目的支持，继续发展描述大分子电子结构的相关有效价壳哈密顿方法。应用包括光化学反应、光解过程中的非绝热偶联、共轭pi-电子系统的电子光谱以及天然蛋白质环境中的生物发色团。描述原子和分子中的电子如何与辐射相互作用以及这种相互作用如何影响原子和分子的化学反应性的理论工具的发展是理解和预测光化学的关键。特别是，蛋白质发色团的理论研究对理解光反应性生物系统做出了重要贡献。