${\mathrm{H}}_3^{+}$ is a key player in molecular astrophysics, appearing in the interstellar medium and in the atmospheres of gas giants. It also plays an important role in star formation, and it has also been detected in supernova remnants. In theoretical chemistry, ${\mathrm{H}}_3^{+}$ has long been a benchmark polyatomic system for high-level electronic-structure computations, as well as for quantum dynamics studies. In this work, exact quantum dynamical calculations are carried out for ${\mathrm{H}}_3^{+}$, using the ScalIT suite of parallel codes, applied to two spectroscopically accurate potential energy surfaces. Specifically, rovibrational energy levels and wavefunctions are computed and labeled. Sixty vibrational states (for J = 0) are first determined, and then, rotational excitations for each of these “vibrational parent” states are computed up to total angular momentum J = 46, which is the highest value for which bound states of this molecule exist (D₀ ∼ 35 000 cm⁻¹). For these calculations, a very tight basis set convergence of a few 10⁻⁴ cm⁻¹ (or less) has been achieved for almost all the computed energy levels. Where comparisons can be made, our results are found to agree well with earlier calculations and experimental data.

中文翻译：

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使用ScalIT计算H3 +的振动本征态

${\mathrm{H}}_3^{+}$是分子天体物理学的重要角色，它出现在星际介质和气体巨人的大气中。它在恒星形成中也起着重要作用，并且在超新星残骸中也被发现。在理论化学中${\mathrm{H}}_3^{+}$长期以来，它一直是用于高级电子结构计算以及量子动力学研究的基准多原子系统。在这项工作中，进行了精确的量子动力学计算${\mathrm{H}}_3^{+}$，使用ScalIT并行代码套件，应用于两个光谱精确的势能面。具体而言，计算并标记了振动能级和波函数。首先确定六十个振动状态（对于J = 0），然后针对每个“振动母体”状态计算旋转激发，直到总角动量J = 46，这是该分子的束缚态的最大值存在（d ₀〜35000厘米^-1）。对于这些计算，非常紧密的基本集收敛为几个10 ^-4 cm ^-1几乎所有计算出的能级都达到了（或更少）。在可以进行比较的地方，我们的结果与早期的计算和实验数据非常吻合。