Theoretical Studies of Non-Valence Correlation-Bound and Temporary Anions

匹兹堡大学的肯尼斯·乔丹得到了化学部化学理论、模型和计算方法计划的支持，该计划开发描述过剩电子与分子和分子簇相互作用的理论方法。涉及电子捕获和转移的过程涉及光合作用、电池的运行、辐射损伤和某些激光系统的运行。乔丹小组的研究与理解这些过程是如何在分子水平上发生的有关。乔丹教授积极组织科学研讨会，将不同学科的研究人员聚集在一起，并举办暑期班，学生们在那里学习分子系统计算机模拟中最先进的方法。乔丹教授正在开发对非价关联束缚和临时阴离子状态进行建模的方法。这两类阴离子在理论上都很难描述。这些研究表明，随着体系尺寸的增大，非价关联束缚的阴离子如何演化为像势态。乔丹小组的研究还阐明了电荷转移极化率在描述分子和分子簇的净极化率方面的作用。这一奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Kenneth Jordan of the University of Pittsburgh is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop theoretical methods for describing the interaction of excess electrons with molecules and molecular clusters. Processes involving electron capture and transfer are involved in photosynthesis, the operation of batteries, in radiation damage, and in the operation of some laser systems. The research of the Jordan group is relevant to understanding how these processes occur at a molecular level. Professor Jordan is actively engaged in organizing scientific workshops that bring together researchers from different disciplines as well as summer schools where students learn about state-of-the-art methods in computer simulation of molecular systems.Professor Jordan is developing methods for modeling non-valence correlation-bound and temporary anion states. Both classes of anions are particularly challenging to describe theoretically. These studies address how non-valence correlation-bound anions evolve into image potential states with increasing system size. The research of the Jordan group also elucidates the role of charge-transfer polarizability in describing the net polarizability of molecules and molecular clusters.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.