Quantum calculations on the vibrational predissociation of NeBr2: Evidence for continuum resonances
Quantum calculations on the vibrational predissociation of NeBr2: Evidence for continuum resonances
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NeBr2 振动预解离的量子计算：连续共振的证据
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
N. Halberstadt
中科院分区：
文献类型：
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作者：
T. A. Stephenson;N. Halberstadt
对NeBr 2在B电子态的振动预解离动力学进行了量子力学计算，并将计算结果与实验数据和其它计算结果进行了比较.对于振动能级与v <$20，我们发现，振动状态的依赖性的预解离寿命是定性的协议与实验测量，作为计算的Br 2片段的旋转分布。对于更高的振动能级，B←X激发分布可以很好地用两条洛伦兹线的形状之和来表示。我们将这一结果归因于在解离连续体中存在长寿命的共振，这让人想起在以前的经典研究中NeBr 2的长寿命解离轨迹。
Quantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 in the B electronic state have been performed and the results compared with both experimental data and other computational studies. For vibrational levels with v⩽20 we find that the vibrational state dependence of the predissociation lifetimes is in qualitative agreement with experimental measurements, as are the calculated Br2 fragment rotational distributions. For higher vibrational levels, the B←X excitation profiles are well represented by a sum of two Lorentzian line shapes. We attribute this result to the presence of long-lived resonances in the dissociative continuum that are reminiscent of long-lived dissociative trajectories in previous classical studies of NeBr2.