AI 中文总结
该研究给出氮气和氧气第二维里系数\(B(T)\)及不确定性的推荐值，温度范围分别为\(20 - 3000\)K和\(20 - 2000\)K。通过调整从头算对势，结合路径积分蒙特卡罗方法，使\(B(T)\)与实验数据匹配，覆盖更广温度范围且不确定性与最佳实验数据相似。
AI 中文摘要
我们给出了分子氮和氧的第二维里系数\(B(T)\)及其不确定性的推荐值。氮的温度范围是\(20 - 3000\)K，氧是\(20 - 2000\)K。这些推荐基于调整先前发表的先进从头算对势，使由势计算出的\(B(T)\)与选定的高精度实验数据匹配。对于氮，通过借助从头算计算的更高维里系数分析文献密度数据来降低不确定性。用路径积分蒙特卡罗方法充分考虑了量子对\(B\)的影响。所得\(B(T)\)的不确定性与最佳实验数据相似，但覆盖的温度范围更广。
英文摘要
We provide recommended values for the second virial coefficient, $B(T)$, and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is $20-3000$ K for nitrogen and $20-2000$ K for oxygen. The recommendations are based on tuning previously published state-of-the-art ab initio pair potentials so that the $B(T)$ calculated from the potentials match selected high-accuracy experimental data; for nitrogen the tuning utilizes values of $B$ derived from literature density data with greatly reduced uncertainty by analyzing the data with the aid of ab initio calculated higher virial coefficients. Quantum effects on $B$ are fully included with the path-integral Monte Carlo method. The resulting $B(T)$ have uncertainties similar to those of the best experimental data, but cover a much wider temperature range.
Comments25 pages, 3 figures
