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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Rovibrational structures in floppy triatomics: Distributed Gaussian functions treatment for the Ne2H- system
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Rovibrational structures in floppy triatomics: Distributed Gaussian functions treatment for the Ne2H- system

机译：软盘三原子中的旋转振动结构：Ne2H系统的分布式高斯函数处理

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摘要

The full sequence of the bound states for a very floppy triatomic complex, Ne2H- in its ground electronic state, are initially computed for the rotationless situation and employing a variational approach that expands the total nuclear wave function over a large set of symmetry-adapted, distributed Gaussian functions and employs accurate atom-atom potential energy data. The results are tested for numerical convergence, compared with the behavior of both its diatomic fragments, Ne-2 and NeH-, and further compared with the results for the Ne-3 case. The computational analysis is extended to the production of the rotational constants for the very nonclassical ground state vibrational configuration by making use of the previous findings. The method is shown to provide us with several illuminating details on the nanoscopic internal dynamics of this very weakly bound quantum aggregate.
机译：最初针对无旋转情况计算非常松散的三原子复合物Ne2H-在其基态电子状态下的束缚态的完整序列，并采用变分方法将总核波函数扩展到一大组对称适应的系统上，分布高斯函数，并使用准确的原子-原子势能数据。测试结果的数值收敛性，与其双原子碎片Ne-2和NeH-的行为进行比较，并进一步与Ne-3情况的结果进行比较。通过使用先前的发现，将计算分析扩展到非常非经典基态振动构型的旋转常数的产生。所显示的方法为我们提供了关于这种非常弱结合的量子聚集体的纳米内部动力学的一些启发性细节。

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