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Updated: Jul 15, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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基于多HF的全维潜在能量表面发展和Cl + CH3NH2反应的准经典动态

Tímea Szűcs1, Gábor Czakó1

  • 1MTA-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.

The Journal of chemical physics
|October 4, 2023
PubMed
概括

这项研究为Cl + CH3NH2反应开发了新的潜在能量表面,揭示了CH3侧抽取是有利的. 反应机制随着碰撞能量的变化而变化,影响产品的能量分布.

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