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首页> 外文期刊>The Journal of Chemical Physics >Coupled-channel study of the Rydberg-valence interaction in HBr
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Coupled-channel study of the Rydberg-valence interaction in HBr

机译：HBr rydberg-uphence互动的耦合通道研究

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摘要

We report an ab initio study of the low-lying valence and Rydberg states of HBr. The calculations are carried out employing the multireference single-and double-excitation configuration interaction method including the spin-orbit interaction. The first excited adiabatic potential of (1)Sigma(+) symmetry presents two minima which correspond to the Rydberg E-1 Sigma(+) and valence V-1 Sigma(+) observed states. We calculate the vibrational levels of these two states using a coupled-channel treatment based on the two diabatic potentials deduced from the ab initio adiabatic potentials and the Rydbergvalence interaction. The chaotic energy separations between the observed levels are well reproduced in the calculations. We have also obtained for the first time theoretical data for numerous Rydberg states of HBr lying in the (66-79) x 10(3) cm(-1) excitation energy interval. The calculated spectroscopic parameters are found to be in good agreement with experiment and provide a basis for future studies of radiative and non-radiative processes in the HBr molecule. Published by AIP Publishing.
机译：我们举报了HBr的低洼价值和rydberg状态的AB Initio研究。采用包括旋转轨道交互的多引导单和双激励配置交互方法进行计算。 （1）Sigma（+）对称的第一个激发绝热潜力呈现出与rydberg E-1 sigma（+）和价V-1 sigma（+）观察状态的两个最小值。我们使用基于从AB Initio绝热势和雷伯格抑制相互作用所推断的两个糖尿病势的耦合通道处理来计算这两个状态的振动水平。观察水平之间的混沌能量分离在计算中再现。我们还获得了众多Rydberg州的HBR的第一次理论数据，位于（66-79）×10（3）cm（-1）激发能量间隔中。发现计算的光谱参数与实验吻合良好，为HBR分子中的辐射和非辐射过程的未来研究提供了基础。通过AIP发布发布。

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