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Updated: Sep 16, 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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超出波恩-奥本海默构造的H3的亚亚巴特潜在能量表面:亚亚巴特和亚亚巴特反应概率

Amarendra Ghosh1, Ahitagni Roy1, Abhishek Kumar1,2

  • 1School of Chemical Sciences, Indian Association for the Cultivation of Science, 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata 700032, India.

The journal of physical chemistry. A
|July 7, 2025
PubMed
概括

本研究使用Beyond Born-Oppenheimer理论为H3系统开发了一个全球糖尿病潜在能量表面 (PES) 矩阵. 这种精确的PES对于化学动态中精确的分散计算至关重要.

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