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Updated: Jul 15, 2025

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全维自动化潜在能量表面发展和CH2OO + NH3反应的详细动态

Cangtao Yin1, 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. cangtaoyin@foxmail.com.

Physical chemistry chemical physics : PCCP
|October 3, 2023
PubMed
概括

研究人员为克里吉中间体 (CH2OO) 与氨 (NH3) 反应开发了一种全球潜在能量表面 (PES). 这种PES准确地预测了反应概率和截面,显示了能量依赖性和模式特异性.

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