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首页> 外文期刊>Molecular physics >Ab initio potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon-neon interatomic potential and rovibrational spectra
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Ab initio potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon-neon interatomic potential and rovibrational spectra

机译：氖原子对的从头算势能曲线和稀氖气的热物理性质。 I.氖氖原子间势和振动谱

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摘要

A neon-neon interatomic potential energy curve was derived from quantum-mechanical ab initio calculations using basis sets of up to t-aug-cc-pV6Z quality supplemented with bond functions and ab initio methods up to CCSDT(Q). In addition, corrections for relativistic effects were determined. An analytical potential function was fitted to the ab initio values and utilised to calculate the rovibrational spectra. The quality of the interatomic potential function was tested by comparison of the calculated spectra with experimental ones and those derived from other potentials of the literature. In a following paper the new interatomic potential is applied in the framework of the quantum-statistical mechanics and of the corresponding kinetic theory to determine selected thermophysical properties of neon governed by two-body and three-body interactions.
机译：从量子力学从头算起，使用高达t-aug-cc-pV6Z质量的基集，并附加了键函数和从头算方法，直至CCSDT（Q），得出了氖-氖原子间势能曲线。另外，确定了相对论效应的校正。将解析势函数拟合至从头算值，并用于计算振动光谱。原子间势能函数的质量通过将计算的谱图与实验谱图以及从其他势能获得的谱图进行比较来测试。在接下来的论文中，新的原子间电势被应用在量子统计力学和相应的动力学理论的框架内，以确定由两体和三体相互作用控制的氖的选定热物理性质。

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