Research Initiation Award: A Symmetry-Adapted Perturbation Theory Approach to Reaction Force Analysis

研究启动奖为传统黑人学院和大学的初级和中期职业教师提供支持，他们正在建立新的研究项目或重新指导和重建现有项目。期望该奖项有助于提高教师的研究能力和效率，改善所在机构的研究和教学，并使本科生参与研究经验。该项目试图使用对称适应摄动理论（SAPT）来研究驱动化学反应的潜在力量。此外，该计划将创造一个跨学科的研究环境，促进学生在多个学科之间的合作研究。本研究将探讨一种利用对称自适应摄动理论分析化学反应反作用力的方法。在这种方法中，SAPT将用于将反作用力分解为静电，感应，交换排斥和色散的物理动机贡献。主要目标是在模型化学反应上实现和测试此方法，并通过在名为pyREX （python Reaction Energy eXtension）的免费开源python工具包中实现该方法，从而使该方法广泛可用。这项研究的发现将增强现有的关于促进化学反应的主要力量的知识，特别是单个非共价相互作用对活化能的贡献。pyREX作为免费和开源软件的开发将确保代码被更广泛的量子化学社区广泛使用，并将鼓励与代码用户的合作。该奖项反映了美国国家科学基金会的法定使命，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。

Research Initiation Awards provide support for junior and mid-career faculty at Historically Black Colleges and Universities who are building new research programs or redirecting and rebuilding existing programs. It is expected that the award helps to further the faculty member's research capability and effectiveness, improves research and teaching at the home institution, and involves undergraduate students in research experiences. The project seeks to use symmetry-adapted perturbation theory (SAPT) to investigate the underlying forces that drive chemical reactivity. Moreover, the project will create an interdisciplinary research environment to facilitate collaborative research between students in multiple disciplines.This study will investigate an approach for reaction force analysis of chemical reactions using symmetry-adapted perturbation theory. In this approach, SAPT will be used to decompose the reaction force into physically motivated contributions from electrostatics, induction, exchange-repulsion, and dispersion. The primary objectives are to implement and test this method on model chemical reactions and to make this method widely available by implementing it in a free open-source python-based toolkit called pyREX (python Reaction Energy eXtension). Findings from this study will enhance existing knowledge on the primary forces that facilitate chemical reactions, specifically the contribution of individual noncovalent interactions to the activation energy. The development of pyREX as a free and opensource software will ensure that the code is widely available to the broader quantum chemistry community and will encourage collaborations with users of the code.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.