Figure 2Opt. Express25, 151 (2017)] was labeled with wrong tags. Here we publish the revised figure.
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http://dx.doi.org/10.1364/OE.25.007731 | DOI Listing |
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 PDFJ 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.
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 PDFJ 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.
View Article and Find Full Text PDFPhys Chem Chem Phys
June 2024
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.
Controlling the outcome of chemical reactions by exciting specific vibrational and/or rotational modes of the reactants is one of the major goals of modern reaction dynamics studies. In the present Perspective, we focus on first-principles vibrational and rotational mode-specific dynamics computations on reactions of neutral and anionic systems beyond six atoms such as X + CH [X = F, Cl, OH], HX + CH [X = Br, I], OH + CHI, and F + CHCHCl. The dynamics simulations utilize high-level analytical potential energy surfaces and the quasi-classical trajectory method.
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