Electron Propagator Theory and Electronic Structure of Nucleotides, Double Rydberg Anions, Metal-Oxide Clusters and Metal-Base Complexes

核苷酸、双里德伯阴离子、金属氧化物簇和金属基配合物的电子传播理论和电子结构

• 批准号: 0451810
• 负责人: Joseph Ortiz
• 金额: $ 42.9万
• 依托单位: Kansas State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-06-01 至 2007-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0451810&HistoricalAwards=false
• 关键词: Electron; Propagator; Theory; Electronic; Structure

J. V. Ortiz of Kansas State University is supported by the Theoretical and Computational Chemistry program to continue his research on the electronic structure of metal oxide clusters, nucleotides and metal complexes, as well as computational studies of electronic binding energies of double Rydberg anions. Theoretical methods based on electron propagator theory are being used, including a generalization of diagonal self-energy approximations to open-shell species. The project involves collaborations with scientists in Mexico, Chile and other Spanish-speaking countries where the PI has engaged in outreach and other activities for recruiting hispanic scientists.

堪萨斯州立大学的J. V. Ortiz得到了理论和计算化学项目的支持，继续他对金属氧化物簇、核苷酸和金属配合物的电子结构的研究，以及双里德堡阴离子电子结合能的计算研究。采用了基于电子传播子理论的理论方法，包括对开壳种的对角自能近似的推广。该项目涉及与墨西哥、智利和其他西班牙语国家的科学家合作，PI在这些国家从事外联和其他活动，以招募西班牙裔科学家。