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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2021-06-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-90640-6 |