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Quantum Chemical Methods for Studying Photon and Electron Driven Processes

研究光子和电子驱动过程的量子化学方法

基本信息

批准号：
2303111
负责人：
Spiridoula Matsika
金额：
$ 48.46万
依托单位：
Temple University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2023
资助国家：
美国
起止时间：
2023-04-01 至 2026-03-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2303111&HistoricalAwards=false
关键词：
Quantum Chemical Methods Studying Photon

项目摘要

With support from from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Spiridoula Matsika of Temple University is developing and applying computational tools to study chemical reactions and other phenomena initiated by light or electrons. Heat, photons (light), and electrons provide different energy sources to initiate chemical reactions. While reactions initiated by heat and light are well studied, electron-induced reactions are less well understood, even though they play a crucial role in biology, chemistry, and technology. Professor Matsika and her research group are developing efficient and accurate methods to describe processes initiated by electrons. The developed methods will be tested by comparisons with experimental spectra provided by collaborators, and they will be applied to study reactions related to biological damage, astrochemistry and catalysis. Of special importance will be reactions involved in radiation damage to components of DNA, related to cancer and cancer therapies. This work will have broader impacts in the education of graduate and undergraduate students as well as postdoctoral fellows. Dr. Matsika will also make efforts to enhance involvement of students from underrepresented groups in research and science. This research plan will give the opportunity to postdoctoral fellows, as well as graduate and undergraduate students to get training in theoretical methods development and in applications of quantum mechanical methods to challenging problems.A major problem with electron-driven processes is that the states formed when an electron is attached to a molecular system are often metastable and can decay fast via autodetachment, so one must treat them properly as resonances. Since resonances are not bound states, conventional quantum chemical methods cannot be applied, and modifications are needed to describe the energies and lifetimes of these metastable states. To make progress in the theoretical description of electron-driven processes the Matsika group will focus on the following objectives: 1) Efficient multireference methods combined with complex absorbing potentials will be developed. 2) These methods will be used to explore complex potential energy surfaces and conical intersections between complex surfaces. On the fly dynamics for temporary anions will be performed, and spectroscopic observables (such as time resolved photoelectron spectra) will be calculated. 3) The methods will be benchmarked by collaboration with experimental groups. The Matsika group will focus on a range of applications that aim at a better understanding of interactions of electrons with molecules relevant to biology, astrochemistry, and catalysis. Particularly, the team seeks to obtain a more complete picture of electron-induced damage to biomolecules, particularly nucleobases. The methodology developed will be implemented in open-source software.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.

在化学系化学理论，模型和计算方法课程的支持下，天普大学的Spiridoula Matsika教授正在开发和应用计算工具来研究由光或电子引发的化学反应和其他现象。热、光子（光）和电子提供不同的能量来源来引发化学反应。虽然由热和光引发的反应得到了很好的研究，但电子诱导的反应却不太清楚，尽管它们在生物学，化学和技术中起着至关重要的作用。Matsika教授和她的研究小组正在开发有效和准确的方法来描述电子引发的过程。将通过与合作者提供的实验光谱进行比较来测试所开发的方法，并将其应用于研究与生物损伤，天体化学和催化有关的反应。特别重要的将是涉及辐射损伤DNA成分的反应，与癌症和癌症治疗有关。这项工作将对研究生和本科生以及博士后研究员的教育产生更广泛的影响。Matsika博士还将努力加强代表性不足群体的学生参与研究和科学。该研究计划将为博士后研究员以及研究生和本科生提供机会，以获得理论方法开发和量子力学方法应用于挑战性问题的培训。电子驱动过程的一个主要问题是，当电子附着到分子系统时形成的状态通常是亚稳态的，并且可以通过自动分离快速衰减，所以我们必须把它们当作共振来对待。由于共振不是束缚态，传统的量子化学方法不能应用，需要修改来描述这些亚稳态的能量和寿命。为了在电子驱动过程的理论描述方面取得进展，Matsika小组将专注于以下目标：1）将开发与复吸收势相结合的高效多参考方法。 2)这些方法将用于探索复杂的势能表面和复杂表面之间的圆锥相交。将进行临时阴离子的动态，并计算光谱观测值（如时间分辨光电子光谱）。3)这些方法将通过与实验小组的合作进行基准测试。Matsika小组将专注于一系列应用，旨在更好地理解电子与生物学，天体化学和催化相关分子的相互作用。特别是，该团队试图获得电子诱导的生物分子损伤的更完整的图片，特别是核碱基。该奖项反映了NSF的法定使命，并被认为值得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来支持。