CAJ | 학술논문

采用量子化学计算方法,研究了CH_4+NO_2反应直接氢抽提反应通道的机理和速率常数.该反应有3条反应通道分别生成CH_3+HNO_2,CH_3+trans-HONO和CH_3+cis-HONO.计算结果表明采用变分过渡态理论加小曲率隧道效应校正计算得到反应速率常数和已有的实验值很吻合.在整个研究温度区间,O原子提取H原子生成CH_3+cis-HONO是反应的主要通道.
채용양자화학계산방법,연구료CH_4+NO_2반응직접경추제반응통도적궤리화속솔상수.해반응유3조반응통도분별생성CH_3+HNO_2,CH_3+trans-HONO화CH_3+cis-HONO.계산결과표명채용변분과도태이론가소곡솔수도효응교정계산득도반응속솔상수화이유적실험치흔문합.재정개연구온도구간,O원자제취H원자생성CH_3+cis-HONO시반응적주요통도.
Using quantum chemistry methods,we study the mechanisms and kinetics of CH_4+NO_2 reaction.The results show that the rate constants obtained with the canonical variational transition state theory with a small curvature tunnelling correction are in good agreement with the available experimental data.As for the title reaction,three reaction channels are found to form CH_3+HNO_2,CH_3+trans-HONO and CH_3+cis-HONO.Over the whole temperature region,the channel of O abstracts hydrogen to produce CH_3+cis-HONO is the most feasible.