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化学学报
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化学学报 ›› 1987, Vol. 45 ›› Issue (4): 334-339. 上一篇    下一篇

研究论文

芳族自由基阴离子裂解反应的半径典轨迹法研究

VILLAR,H.O.;CASTRO,E.A.;ROSSI,R.A.   

  • 发布日期:1987-04-15

A semiclassical trajectory approach to the cleavage reactions of aromatic radical anions

VILLAR, H.O;CASTRO, E.A.;ROSSI, R.A.   

  • Published:1987-04-15

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研究了芳族自由基负离子裂解反应中沿着反应坐标两个势能超曲面可能存在交叉点的问题.结果表明,沿着该反应坐标可能发生内转换.利用Landau-Zerner模型,研究了通过非绝热带的跃迁几率,并定性地将之与分解速率常数作了比较.

关键词: 阴离子, 自由基反应, 分子轨道理论, 芳香族化合物, 反应速度常数, 裂解反应, 跃迁几率, 半经典计算

The possible existence of a crossing point between two potential hypersurfaces along the reaction coordinate for the cleavage reactions of aromatic radical anions is studied. The possibly that there is an internal conversion process along this coordinate is shown. The transition probability through the nonadiabatic zone is examined of the Landau-Zerner model, and compared, in a qual. way, with the decomposition rate constants

Key words: ANION, FREE RADICAL REACTION, MOLECULAR ORBITAL THEORY, AROMATIC COMPOUNDS, REACTION RATE CONSTANT, CRACKING REACTION, TRANSITION PROBABILITY, SEMICLASSICAL CALCULATION

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