High-accuracy first-principles-based rate coefficients for the reaction of OH and CH 3 OOH
The ˙OH-initiated oxidation of methyl hydroperoxide was theoretically characterized using high-accuracy composite amHEAT-345(Q) coupled-cluster calculations followed by a two-dimensional E,J resolved master equation analysis.
Saved in:
Published in | Physical chemistry chemical physics : PCCP Vol. 24; no. 43 |
---|---|
Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
Royal Society of Chemistry
01.01.2022
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | The ˙OH-initiated oxidation of methyl hydroperoxide was theoretically characterized using high-accuracy composite amHEAT-345(Q) coupled-cluster calculations followed by a two-dimensional
E,J
resolved master equation analysis. |
---|---|
Bibliography: | USDOE Office of Science (SC) SC0018164 |
ISSN: | 1463-9076 |