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

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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.