Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition

Abstract The rate coefficients for OH + CH3OH and OH + CH3OH (+ X) (X = NH3, H2O) reactions were calculated using microcanonical, and canonical variational transition state theory (CVT) between 200 and 400 K based on potential energy surface constructed using CCSD(T)//M06-2X/6-311++G(3df,3pd). The r...

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Main Authors: Mohamad Akbar Ali, M. Balaganesh, Faisal A. Al-Odail, K. C. Lin
格式: Article
語言:English
出版: Nature Portfolio 2021-06-01
叢編:Scientific Reports
在線閱讀:https://doi.org/10.1038/s41598-021-90640-6