Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry

Volume: 141, Issue: 1, Pages: 611 - 617
Published: Dec 13, 2018
Abstract
Kinetics measurements on radical–radical reactions are often unavailable experimentally, and obtaining quantitative rate constants for such reactions by theoretical methods is challenging because the transition states and the reactants are often strongly correlated. Treating strongly correlated systems by coupled cluster theory limited to single, double, and triple connected excitations is often inadequate. We therefore use a new method, called...
Paper Details
Title
Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry
Published Date
Dec 13, 2018
Volume
141
Issue
1
Pages
611 - 617
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