从第一性原理确定氮的基本性质。I. 原子极化率和长程色散系数
Determination of fundamental properties of nitrogen from first principles. I. Atomic polarizabilities and long-range dispersion coefficients
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中文总结 AI 辅助
该研究旨在从第一性原理确定氮的基本性质，通过基于耦合簇和全组态相互作用方法及大高斯基组的复合方案计算氮原子的动态极化率和色散系数，经卡西米尔 - 波尔德公式数值积分得出相关系数，并注重误差控制与不确定性估计。
中文摘要 AI 辅助
本工作是一系列论文中的第一篇，对与气体测温实验相关的氮的各种基本性质进行理论计算。在这一部分，我们聚焦于氮原子的性质，即动态极化率和描述两个氮原子在大核间距时相互作用的色散系数。这些量通过基于耦合簇和全组态相互作用方法以及为此工作专门优化的大高斯基组的复合方案来计算。利用卡西米尔 - 波尔德公式，通过对由帕德近似解析表示的虚频的偶极、四极和八极极化率进行数值积分得到\(n = 6, 8, 10\)时的色散系数\(C_n\)。特别关注对计算量进行仔细的误差控制和不确定性估计。
英文摘要
This work is the first in a series of papers in which we perform theoretical calculations of various fundamental properties of nitrogen relevant for gas thermometry experiments. In this part we focus on the properties of nitrogen atom, namely dynamic polarizabilities and dispersion coefficients that describe interaction between two nitrogen atoms at large internuclear separations. These quantities are calculated using a composite scheme based on coupled cluster and full configuration interaction methods and large Gaussian basis sets optimized specifically for the purposes of this work. The dispersion coefficients, $C_n$ with $n=6,8,10$, are obtained using Casimir--Polder formulas by numerical integration over dipole, quadrupole, and octuple polarizabilities for imaginary frequencies represented analytically by Padé approximants. Special attention is paid to careful error control and uncertainty estimation of the calculated quantities.
发表机构
- University of Warsaw（华沙大学）
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