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首页> 外文期刊>The Journal of Chemical Physics >A new ab initio potential energy surface for the NH-He complex
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A new ab initio potential energy surface for the NH-He complex

机译：NH-HE复合物的新AB Initio潜在能量表面

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摘要

We present a new three-dimensional potential energy surface (PES) for the NH(X-3 Sigma(-))-He van der Waals system, which explicitly takes into account the NH vibrational motion. The NH-He PES was obtained using the open-shell single-and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations. The augmented correlation-consistent aug-cc-pVXZ (X = Q, 5, 6) basis sets were employed, and the energies obtained were then extrapolated to the complete basis set limit. Using this new PES, we have studied the spectroscopy of the NH-He complex and we have determined a new rotational constant that agrees well with the available experimental data. Collisional excitation of NH(X-3 Sigma(-)) by He was also studied at the close-coupling level. Calculations of the collisional excitation cross sections of the fine-structure levels of NH by He were performed for energies up to 3500 cm(-1), which yield, after thermal average, rate coefficients up to 350 K. The calculated rate coefficients are compared with available experimental measurements at room temperature, and a reasonably good agreement is found between experimental and theoretical data. Published by AIP Publishing.
机译：我们为NH（X-3 Sigma（ - ））提供了一种新的三维势能表面（PE） - 何范德瓦尔斯系统，明确地考虑了NH振动运动。使用开壳单次和双激励耦合聚类方法获得NH-HE PE，具有对三重激励的非迭代扰动治疗。采用增强相关 - 一致的AUG-CC-PVXZ（X = Q，5,6）基础组，然后将获得的能量外推到完全基础设定极限。使用这种新的PE，我们研究了NH-HE复杂的光谱功能，我们确定了一种新的旋转常数，它与可用的实验数据一致。他的NH（X-3 Sigma（ - ））的碰撞激发也在紧密耦合水平上进行了研究。通过高达3500cm（-1）的能量进行NH的细结构水平的碰撞突出截面的计算，其产量在热平均值之后，速率系数高达350k。比较计算的速率系数在室温下有可用的实验测量，实验和理论数据之间存在合理良好的一致性。通过AIP发布发布。

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