Density Functional Study on the Mechanism of Collision Reaction among Protons,N2 and Water Vapor

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2004,（6）
• 页码范围: 594-598
• 页数: 5页
• 语种: 英文

摘要

The mechanism of collision reaction among protons, N2 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.