Theoretical Studies in Chemistry

化学理论研究

• 批准号: 8913123
• 负责人: Karl Freed
• 金额: $ 47.74万
• 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: 1990
• 资助国家: 美国
• 起止时间: 1990-02-01 至 1994-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8913123&HistoricalAwards=false
• 关键词: Theoretical; Studies; Chemistry

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Freed will develop theories and computational methods in the areas of photodissociation dynamics, the electronic structure of molecules, the dynamics of adsorbed molecules, and molecular relaxation processes. Generalizations of the open shell photodissociation theory will be made to include the effects of external magnetic fields and hyperfine interactions and splittings, and to treat the nonadiabatic interactions in the photodissociation of triatomic molecules to open shell fragments. The effective valence shell Hamiltonian method will be further developed to include properties other than energies and to further study the correlation contributions to the bond length dependence of two-center integrals.

在化学系理论和计算物理化学项目的这个项目中，弗里德教授将开发光解离动力学、分子电子结构、吸附分子动力学和分子弛豫过程等领域的理论和计算方法。 开壳光解离理论的概括将包括外部磁场和超精细相互作用和分裂的影响，并处理三原子分子光解离到开壳碎片中的非绝热相互作用。 有效价壳哈密顿方法将进一步发展以包括能量以外的性质，并进一步研究对二中心积分键长依赖性的相关贡献。