发表机构
University of Warsaw（华沙大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究为氮基本性质系列第二部分，通过复合耦合簇等方法计算N₂电子基态势能曲线，分短、中、长程处理，严格分析数据不确定性，并用其计算光谱参数，与理论和实验数据比较。
AI 中文摘要
本工作是关于从第一性原理确定氮基本性质系列的第二部分。在此部分，我们计算了N₂电子基态的势能曲线。该势能分为短程、中程和长程三个分量，基于复合耦合簇方法、真正多参考方法以及相互作用能的渐近展开，对每个分量采用不同的计算协议。特别关注短程部分，因其精度对计量应用至关重要。严格分析了源于基组不完整性和所用理论方法的理论数据不确定性。利用所开发的势能曲线计算了N₂基态的光谱参数，并与现有理论和实验数据进行了比较。
英文摘要
This work is the second part of the series devoted to first-principles determination of the fundamental properties of nitrogen. In this part, we calculate the potential energy curve for the electronic ground state of N$_2$. The potential is divided into three components: short-, medium-, and long-range, and a different computational protocol is applied to each component, based on a composite coupled cluster approach, genuine multireference methods, and asymptotic expansion of the interaction energy. A particular focus is on the short-range part, as the accuracy of this component is critical from the point of view of metrological applications, including the temperature dependence of many properties of nitrogen gas. Uncertainties of the theoretical data, originating both from basis set incompleteness and applied theoretical method, are rigorously analyzed and provided at $2σ$ level, i.e. expanded ($k=2$) uncertainties. The developed potential energy curve is used to calculate the spectroscopic parameters of the N$_2$ ground state and the results are compared with the available theoretical and experimental data.
