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Revealing a Heavy-Atom Assisted Rotation Mechanism in the H + NHCl Multi-Channel Reaction.
J Phys Chem A
March 2025
State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China.
Identifying atomic-level mechanisms in elemental chemical reactions is crucial for understanding complex reaction processes. This study focuses on the typical multichannel H + NHCl reaction, which plays a significant role in environmental science. High-level ab initio calculations determined seven distinct reaction pathways, leading to three product channels: H + NHCl, HCl + NH, and Cl + NH.
View Article and Find Full Text PDFA windowed mean trajectory approximation for condensed phase dynamics.
J Chem Phys
December 2024
Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA and Department of Chemistry, University of California, Berkeley, California 94720, USA.
Article Synopsis
- We introduce a new quasi-classical method for studying dynamics in condensed phase systems, improving upon previous techniques for calculating spectra.
- This method combines ideas from filtering trajectory techniques with a density matrix approach and has been rigorously tested against standard models, showing strong performance especially in dissipative systems.
- Our results align closely with exact numerical methods, demonstrating the reliability and effectiveness of this new technique across different scenarios.
Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering, and Post-Transition-State Desymmetrization.
J Org Chem
March 2024
BSJ Institute, Haidian, Beijing 100084, People's Republic of China.
Ag(I) salts have demonstrated superior catalytic activity in the cubane-cuneane rearrangement. This research presents a comprehensive mechanistic investigation using high-level computations. The reaction proceeds via oxidative addition (OA) of Ag(I) to the C-C bond, followed by C-Ag bond cleavage and subsequent dynamically concerted carbocation rearrangement.
View Article and Find Full Text PDFAlternating Stereospecificity upon Central-Atom Change: Dynamics of the F +PH Cl S 2 Reaction Compared to its C- and N-Centered Analogues.
Chemistry
October 2023
MTA-SZTE Lendület Computational Reaction Dynamics Research Group Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged, H-6720, Hungary.
Central-atom effects on bimolecular nucleophilic substitution (S 2) reactions are well-known in chemistry, however, the atomic-level S 2 dynamics at phosphorous (P) centers has never been studied. We investigate the dynamics of the F +PH Cl reaction with the quasi-classical trajectory method on a novel full-dimensional analytical potential energy surface fitted on high-level ab initio data. Our computations reveal intermediate dynamics compared to the F +CH Cl and the F +NH Cl S 2 reactions: phosphorus as central atom leads to a more indirect S 2 reaction with extensive complex-formation with respect to the carbon-centered one, however, the title reaction is more direct than its N-centered pair.
View Article and Find Full Text PDFEfficient quasi-classical trajectory calculations by means of neural operator architectures.
Phys Chem Chem Phys
May 2023
Center for Hypersonics and Entry Systems Studies, Department of Aerospace Engineering, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA.
An accurate description of non-equilibrium chemistry relies on rovibrational state-to-state (StS) kinetics data, which can be obtained through the quasi-classical trajectory (QCT) method for high-energy collisions. However, these calculations still represent one of the major computational bottlenecks in predictive simulations of non-equilibrium reacting gases. This work addresses this limitation by proposing SurQCT, a novel machine learning-based surrogate for efficiently and accurately predicting StS chemical reaction rate coefficients.
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