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

非价相关束缚和临时阴离子的理论研究

基本信息

批准号：
1762337
负责人：
Kenneth Jordan
金额：
$ 45万
依托单位：
University of Pittsburgh
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-06-15 至 2021-05-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1762337&HistoricalAwards=false
关键词：
Theoretical Studies Non Valence Correlation

项目摘要

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.

匹兹堡大学的Kenneth Jordan获得了化学系化学理论，模型和计算方法项目的奖项，以开发描述过量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、电池的操作、辐射损伤和某些激光系统的操作。约旦小组的研究与理解这些过程如何在分子水平上发生有关。佐敦教授积极参与举办科学工作坊，让不同学科的研究人员聚首一堂，并举办暑期学校，让学生学习最先进的分子系统计算机模拟方法。佐敦教授正发展非价相关束缚态和临时阴离子态的建模方法。这两类阴离子在理论上的描述都特别具有挑战性。这些研究解决了非价相关束缚阴离子如何随着系统尺寸的增加而演变成图像势态。约旦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中的作用。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（13）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Strategy for creating rational fraction fits to stabilization graph data on metastable electronic states

DOI：
10.1016/j.chemphys.2018.07.019
发表时间：
2018-11-14
期刊：
CHEMICAL PHYSICS
影响因子：
2.3
作者：
Gasperich, K.;Jordan, K. D.;Simons, J.
通讯作者：
Simons, J.

The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions

高阶电子关联效应在非价关联束缚阴离子模型系统中的作用

DOI：
10.1063/5.0030942
发表时间：
2020
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Upadhyay, Shiv;Dumi, Amanda;Shee, James;Jordan, Kenneth D.
通讯作者：
Jordan, Kenneth D.

Analysis of the Contributions to the Kinetic and Potential Energies of an H Atom in the Presence of a Point Charge: The Molecular Virial Theorem Revisited

点电荷存在下对 H 原子动能和势能的贡献分析：重温分子维里定理

DOI：
10.1021/acs.jpca.0c02758
发表时间：
2020
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Kairalapova, Arailym;Jordan, Kenneth D.
通讯作者：
Jordan, Kenneth D.

Prediction of a Nonvalence Temporary Anion Shape Resonance for a Model (H 2 O) 4 System

模型 (H 2 O) 4 系统的非价临时阴离子形状共振的预测

DOI：
10.1021/acs.jpca.8b11881
发表时间：
2019
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Kairalapova, Arailym;Jordan, Kenneth D.;Maienshein, Daniel N.;Fair, Mark C.;Falcetta, Michael F.
通讯作者：
Falcetta, Michael F.

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs