The triplet channel in the photodissociation of ozone in the Hartley band: classical trajectory surface hopping analysis.
The triplet channel in the photodissociation of ozone in the Hartley band: classical trajectory surface hopping analysis.
复制标题
哈特利带中臭氧光解的三重态通道：经典轨迹表面跳跃分析。
DOI：
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发表时间：
2005
影响因子：
4.4
通讯作者：
R. Schinke
中科院分区：
文献类型：
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作者：
Z. Qu;H. Zhu;S. Grebenshchikov;R. Schinke
采用经典的轨面跳跃方法，利用B态和R态的非绝热势能面，研究了臭氧在Hartley带光解的三重态通道O3 + hv-->O（3 P）+ O2（3sigma）.由于R态沿着断裂的O-O键的强烈反冲，产生了具有高转动能的O2（3 σ）。非绝热跃迁几率明显地依赖于沿交叉缝沿着的坐标。因此，一个独特的相关性被发现之间的核间几何形状在交叉和O2（3西格玛）的最终振动状态。计算得到的平动能分布与实测值雅阁较好。
The triplet channel in the photodissociation of ozone in the Hartley band, O3 + hv-->O(3P) + O2(3sigma), is investigated by means of a classical trajectory surface hopping method using ab initio diabatic potential energy surfaces for the B and the R states. Because of the strong recoil in the R state along the breaking O-O bond, O2(3sigma) is produced with a high rotational energy. The nonadiabatic transition probability depends markedly on the coordinate along the crossing seam. As a consequence a unique correlation is found between the internuclear geometry at the crossing and the final vibrational state of O2(3sigma). The calculated distribution of the translational energy is in good accord with the measured distribution.