A THEORETICAL STUDY ON THE TWO REACTIONS OF CH₃OH WITH NH(³Σ^-) AND NH₂(²B₁)

Abstract

The CH 3 OH with NH ( 3 Σ - ) and NH 2 ( 2 B 1 ) reactions are key processes in methanol combustion. Optimized geometries and frequencies have been computed at UMP2 and UB3lYP levels. Energy values are improved using UQCISD(T), G3MP2, and BMC-CCSD methods using UMP2/6-311+G(d,p) optimized structures. For the two reactions, hydrogen abstraction and S N 2 substitution mechanisms have been investigated. Due to high barriers, the S N 2 substitution pathways play negligible roles. Methyl hydrogen abstraction channels are preferred to that of hydroxyl hydrogen, and the final products of NH 3 with CH 2 OH are major.