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Unveiling distinct bonding patterns in noble gas hydrides interference energy analysis.
Phys Chem Chem Phys
January 2025
School of Chemistry and Forensic Science, University of Kent, Park Wood Rd, Canterbury CT2 7NH, UK.
Despite their apparent simplicity, the helium hydride ion (HeH) and its analogues with heavier noble gas (Ng) atoms present intriguing challenges due to their unusual electronic structures and distinct ground-state heterolytic bond dissociation profiles. In this work, we employ modern valence bond calculations and the interference energy analysis to investigate the nature of the chemical bond in NgH (Ng = He, Ne, Ar). Our findings reveal that the energy well formation in their ground-state potential energy curves is driven by a reduction in kinetic energy caused by quantum interference, identical to cases of homolytic bond dissociation.
View Article and Find Full Text PDFCombining the generalized quantum master equation approach with quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic coherences.
J Chem Phys
October 2024
Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.
The generalized quantum master equation (GQME) approach provides a powerful general-purpose framework for simulating the inherently quantum mechanical dynamics of a subset of electronic reduced density matrix elements of interest in complex molecular systems. Previous studies have found that combining the GQME approach with quasiclassical mapping Hamiltonian (QC/MH) methods can dramatically improve the accuracy of electronic populations obtained via those methods. In this paper, we perform a complimentary study of the advantages offered by the GQME approach for simulating the dynamics of electronic coherences, which play a central role in optical spectroscopy, quantum information science, and quantum technology.
View Article and Find Full Text PDFMode-Specific Dynamics Studies for the Multichannel CH + OH Reaction.
J Phys Chem A
August 2024
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
Article Synopsis
- The CH + OH reaction is crucial in acetylene oxidation, producing important radicals for combustion processes.
- This study explores how different vibrational excitations affect the reaction dynamics using advanced trajectory calculations on a detailed potential energy surface.
- It concludes that specific vibrational modes influence reaction pathways differently, ultimately impacting the rate constants and product distribution, providing valuable insights into optimizing this chemical reaction.
Evidence for Dearomatizing Spirocyclization and Dynamic Effects in the Quasi-stereospecific Nitrogen Deletion of Tetrahydroisoquinolines.
J Am Chem Soc
July 2024
Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Selectivity in organic chemistry is generally presumed to arise from energy differences between competing selectivity-determining transition states. However, in cases where static density functional theory (DFT) fails to reproduce experimental product distributions, dynamic effects can be examined to understand the behavior of more complex reaction systems. Previously, we reported a method for nitrogen deletion of secondary amines which relies on the formation of isodiazene intermediates that subsequently extrude dinitrogen with concomitant C-C bond formation via a caged diradical.
View Article and Find Full Text PDFState-to-state dynamics and machine learning predictions of inelastic and reactive O(3P) + CO(1∑+) collisions relevant to hypersonic flows.
J Chem Phys
May 2024
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
The state-to-state (STS) inelastic energy transfer and O-atom exchange reaction between O and CO(v), as two fundamental processes in non-equilibrium air flow around spacecraft entering Mars' atmosphere, yield the same products and both make significant contributions to the O + CO(v) → O + CO(v') collisions. The inelastic energy transfer competes with the O-atom exchange reaction. The detailed reaction mechanisms of these two elementary processes and their specific contributions to the CO relaxation process are still unclear.
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