Propagator Theory and Electronic Structure of Anions and Molecules

阴离子和分子的传播理论和电子结构

• 批准号: 0809199
• 负责人: Joseph Ortiz
• 金额: $ 41.4万
• 依托单位: Auburn University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-07-15 至 2013-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0809199&HistoricalAwards=false
• 关键词: Propagator; Theory; Electronic; Structure; Anions

J. Vincent Ortiz of Auburn University is supported by an award from the Theoretical and Computational Chemistry program for research to develop computational methods for the treatment of gas phase anions. The Office of International Science and Engineering provided partial support of this award. A two-electron propagator method with highly correlated reference state is being developed to describe single and double electron binding energies in double Rydberg anions and in aluminum oxide clusters. Photoelectron spectra of the nucleotide anions found in DNA and RNA have been recorded and this work is providing the computational method for interpreting these spectra. Other applications of the work to transition metal complexes are being made. In addition to the impact this work is having on other fields of science, the PI is involved in extension collaborations with international scientists, particularly groups in Mexico, Brazil and India. His work is helping to broaden the participation of under-represented groups at both the Auburn site and these international venues.

奥本大学的J.文森特·奥尔蒂斯获得了理论和计算化学项目颁发的奖项，该奖项旨在研究开发气相负离子处理的计算方法。国际科学和工程办公室为该奖项提供了部分支持。发展了一种具有高度关联参考态的双电子传播子方法来描述双Rydberg阴离子和氧化铝团簇中的单电子和双电子结合能。在DNA和RNA中发现的核苷酸阴离子的光电子能谱已被记录下来，这项工作为解释这些光谱提供了计算方法。这项工作的其他应用正在过渡金属络合物中。除了这项工作对其他科学领域产生的影响外，PI还参与了与国际科学家的扩展合作，特别是与墨西哥、巴西和印度的小组。他的工作正在帮助扩大代表不足的团体在奥本遗址和这些国际场馆的参与。