Theoretical study on the reaction of the methylidyne radical, CH(X(2)Π), with formaldehyde, CH2O.

Abstract

A theoretical study of the mechanism and kinetics of the CH(X(2)Π) + H2C═O reaction was carried out by ab initio molecular orbital theory based on the CCSD(T)/aug-cc-pVTZ//BHandHLYP/aug-cc-pVDZ method in conjunction with statistical theoretical kinetic VTST and RRKM Master Equation calculations. The potential energy surface for the cis/trans-HCOH + CH… (More)
DOI: 10.1021/jp506175k

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