scholarly journals Catalytic effect of (H2O)n (n = 1–3) clusters on the HO2 + SO2 → HOSO + 3O2 reaction under tropospheric conditions

RSC Advances ◽  
2019 ◽  
Vol 9 (28) ◽  
pp. 16195-16207 ◽  
Author(s):  
Rui Wang ◽  
Qiuyue Yao ◽  
Mingjie Wen ◽  
Shaobo Tian ◽  
Yan Wang ◽  
...  
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Catalytic Effect ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Small Curvature ◽  
Variational Transition State

The HO2 + SO2 → HOSO + 3O2 reaction without and with (H2O)n (n = 1–3) have been investigated using CCSD(T)/CBS//M06-2X/aug-cc-pVTZ methods, and canonical variational transition state theory with small curvature tunneling.

scholarly journals Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions

2015 ◽  
Vol 17 (24) ◽  
pp. 15928-15935 ◽  
Author(s):  
Junwei Lucas Bao ◽  
Prasenjit Seal ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Reaction Mechanisms ◽  
Transition State Theory ◽  
Plasma Chemistry ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Variational Transition State

The aim of the present work is to understand the detailed reaction mechanisms in the growth of nanodusty particles, which is critical in plasma chemistry, physics and engineering.

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