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Rovibrational Resonances in H2He+
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-02-01 00:00:00 , DOI: 10.1021/acs.jctc.7b01136 Dóra Papp 1 , Attila G. Császár 1 , Kaoru Yamanouchi 2 , Tamás Szidarovszky 1
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-02-01 00:00:00 , DOI: 10.1021/acs.jctc.7b01136 Dóra Papp 1 , Attila G. Császár 1 , Kaoru Yamanouchi 2 , Tamás Szidarovszky 1
Affiliation
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The nuclear dynamics of the metastable H2He+ complex is explored by symmetry considerations and angular momentum addition rules as well as by accurate quantum chemical computations with complex coordinate scaling, complex absorbing potential, and stabilization techniques. About 200 long-lived rovibrational resonance states of the complex are characterized and selected long-lived states are analyzed in detail. The stabilization mechanism of these long-lived resonance states is discussed on the basis of probability density plots of the wave functions. Overlaps of wave functions derived by a reduced-dimensional model with the full-dimensional wave functions reveal dissociation pathways for the long-lived resonance states and allow the calculation of their branching ratios.
中文翻译：
H 2 He +中的振颤共振
通过对称性考虑和角动量相加规则以及具有复杂坐标缩放，复杂吸收势和稳定技术的精确量子化学计算，探索了亚稳态H 2 He +配合物的核动力学。表征了该复合物的大约200个长寿命振动共振状态，并详细分析了所选的长寿命状态。在波动函数的概率密度图的基础上，讨论了这些长寿命共振态的稳定机制。降维模型与全维波函数的重叠波函数揭示了长寿命共振状态的解离途径，并允许计算它们的分支比。
更新日期：2018-02-01
中文翻译：
H 2 He +中的振颤共振
通过对称性考虑和角动量相加规则以及具有复杂坐标缩放，复杂吸收势和稳定技术的精确量子化学计算，探索了亚稳态H 2 He +配合物的核动力学。表征了该复合物的大约200个长寿命振动共振状态，并详细分析了所选的长寿命状态。在波动函数的概率密度图的基础上，讨论了这些长寿命共振态的稳定机制。降维模型与全维波函数的重叠波函数揭示了长寿命共振状态的解离途径，并允许计算它们的分支比。
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