Concepedia

Temperature-dependent kinetics of the atmospheric reaction between CH<sub>2</sub>OO and acetone

Pengbiao Wang, Donald G. Truhlar, Yu Xia, Bo Long

Physical Chemistry Chemical Physics · 2022 · 38 citations · 87 references

DOI

Concepts

Abstract

We calculated the kinetics of the simplest atmospheric reaction of a Criegee intermediate with a ketone by using our recently developed dual-level variational transition state theory scheme with the beyond-CCSD(T) electronic structure method W3X-L.

References

87

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski et al. · The Journal of Chemical Physics · 1999 · 2.7K citations

, , +11

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume II – gas phase reactions of organic species

Roger Atkinson, D. L. Baulch, R. A. Cox et al. · Atmospheric chemistry and physics · 2006 · 2.2K citations · Full text

, , +16

A complete basis set model chemistry. VII. Use of the minimum population localization method

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski et al. · The Journal of Chemical Physics · 2000 · 1.9K citations

, , +16

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

I. M. Alecu, Jingjing Zheng, Yan Zhao et al. · Journal of Chemical Theory and Computation · 2010 · 1.6K citations · Full text

, , +16