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BrONO2与Br（^2P3／2）气相反应的密度泛函理论研究 被引量：2

DFT Study on the Reaction Mechanism of BrONO2 and Br(2P3/2)
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摘要 　采用密度泛函理论计算方法B3LYP和基组6 31G(d),对BrONO2+Br(2P3/2)的反应机理进行了理论计算,得到各种可能反应途径的过渡态,并经过频率振动分析和内禀反应坐标(IRC)分析加以确认。结果表明:该反应是3通道反应,其中BrONO2+Br→Br2+NO3的反应活化能(5.25kJ/mol)最低,是反应主通道。 Reaction mechanism of BrONO_2 and Br (~2P_(3/2)) was studied by the use of B3LYP/6-31G(d) method. Transition state of various possible reaction pathways were obtained and verified by frequency analysis and intrinsic reaction coordinate (IRC) analysis. Result showed that the reaction was a three-channel complex and activation energy of the main reaction BrONO_2+Br(_3/2)→Br_2+NO_3?was 5.25?kJ/mol, which was the lowest.
作者 迟绍明 方芳 田国才 陶建民 李国宝
机构地区 云南师范大学化学化工学院
出处 《云南化工》 CAS 2004年第4期1-4,共4页 Yunnan Chemical Technology
基金 国家自然科学基金资助项目(29763002) 云南省自然科学基金资助项目(2002B0032M)
关键词 BrONO2 硝酸溴 密度泛函理论 反应机理 气相反应 3通道反应 反应途径 过渡态 bromine nitrate density functional theory reaction mechanism.
分类号 O643.131 [理学—物理化学]
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参考文献10

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同被引文献60

  • 1迟绍明,方芳,田国才,陶建民,李国宝.原子体系中电离能与坐标和动量期望值的关系[J].云南大学学报（自然科学版）,2004,26(6):525-527. 被引量：1
  • 2方芳,迟绍明,田国才,陶建民,李国宝.南极冰表面上ClONO_2与Cl^-的反应机理研究[J].云南大学学报（自然科学版）,2005,27(1):64-70. 被引量：2
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云南化工
2004年 第4期

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