화학공학소재연구정보센터
Chemical Physics Letters, Vol.353, No.3-4, 281-289, 2002
Vibrational mode analysis for the multi-channel reaction of CH3O+CO
All species involved in the multi-channel reaction of CH3O with CO have been optimized utilizing the GAUSSIAN94 procedure package at the B3LYP/6-311++G** level. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable. (C) 2002 Published by Elsevier Science B.V.