Citation: Yue LI, Xiang Hong LIU, Xiao Guang ZHANG, Xiu Yan WANG, Nan Quan LOU. Ab Initio Study of NH₃-CH₃OH Neutral and Ionic Clusters[J]. Chinese Chemical Letters, ;1997, 8(8): 733-736. shu

Ab Initio Study of NH₃-CH₃OH Neutral and Ionic Clusters

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023

Received Date: 7 April 1997

Fund Project: This work was supported by the National Natural Science Foundation of China.

NH₃-CH₃OH system was studied by ab initio calculations at the Hartree-Fock level using the 6-31G^* basis set.Equilibrium geometries of both of its ionic (type Ⅰ and Ⅱ) and neutral clusters are obtained.Different dissociation channels are evaluated for Ⅰ and Ⅱ,respectively.The results suggest that when NH₃-CH₃OH is vertically ionized,CH₃O+NH₄⁺ are the dominant products via a proton transfer reaction,and accompanying the dissociation of (NH₃-CH₃OH)_ver⁺ to NH₃⁺+CH₃OH,intracluster charge transfer process takes place in the system.
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