Propagator Theory and Electronic Structure of Anions and Molecules

奥本大学的J. Vincent Ortiz获得了理论和计算化学项目的一项奖励，用于研究开发气相阴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。 本文发展了一种具有高关联参考态的双电子传播子方法，用于描述双里德伯阴离子和氧化铝团簇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，这项工作提供了解释这些光谱的计算方法。 这项工作在过渡金属络合物方面的其他应用正在进行中。 除了这项工作对其他科学领域的影响外，PI还参与了与国际科学家的推广合作，特别是墨西哥，巴西和印度的小组。 他的工作是帮助扩大在奥本网站和这些国际场地的代表性不足的群体的参与。

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.