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Density functional study on the mechanism of collision reaction among protons, N 2 and water vapor
Author(s) -
Sun Hao,
Pan XiuMei,
Zhao Min,
Liu PengJun,
Su ZhongMin,
Wang RongShun
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220620
Subject(s) - chemistry , transition state , density functional theory , reaction mechanism , collision , mechanism (biology) , water vapor , computational chemistry , atomic physics , chemical physics , organic chemistry , catalysis , physics , computer security , computer science , quantum mechanics
The mechanism of collision reaction among protons, N 2 and water vapor was theoretically studied using Density Functional Theory. The geometries of reactants, transition states, intermediates and products were optimized at the B3LYP/6‐311+G** level by the BERNY gradient analysis method. Transition states and intermediates have been identified by vibrational frequency analysis. The relationship among reactants, intermediates, transition states and products was affirmed by IRC calculation. The variations of energy and geometry along the IRC determined reaction paths were described. The possible reaction pathways were represented and the optimal one was decided from the viewpoint of energy.