First-principles calculation of the frequency-dependent dipole polarizability of argon

被引:10
|
作者
Lesiuk, Michal [1 ]
Jeziorski, Bogumil [1 ]
机构
[1] Univ Warsaw, Fac Chem, Pasteura 1, PL-02093 Warsaw, Poland
基金
欧盟地平线“2020”;
关键词
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; COUPLED-CLUSTER SINGLE; CONNECTED QUADRUPLE EXCITATIONS; DIRECT PERTURBATION-THEORY; CONSISTENT BASIS-SETS; FULL CCSDT MODEL; CONFIGURATION-INTERACTION; ELECTRON-CORRELATION; ENERGY-LEVELS;
D O I
10.1103/PhysRevA.107.042805
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
In this work we report state-of-the-art theoretical calculations of the dipole polarizability of the argon atom. Frequency dependence of the polarizability is taken into account by means of the dispersion coefficients (Cauchy coefficients), which is sufficient for experimentally relevant wavelengths below the first resonant frequency. In the proposed theoretical framework, all known physical effects including the relativistic, quantum electrody-namics, finite nuclear mass, and finite nuclear size corrections are accounted for. We obtained alpha 0 = 11.0775(19) for the static polarizability and alpha 2 = 27.976(15) and alpha 4 = 95.02(11) for the second and fourth dispersion coefficients, respectively. The result obtained for the static polarizability agrees (within the estimated uncertainty) with the most recent experimental data [C. Gaiser and B. Fellmuth, Phys. Rev. Lett. 120, 123203 (2018)] but is less accurate. The dispersion coefficients determined in this work appear to be the most accurate in the literature, improving by more than an order of magnitude upon previous estimates. By combining the experimentally determined value of the static polarizability with the dispersion coefficients from our calculations, the polarizability of argon can be calculated with accuracy of around 10 ppm for wavelengths above roughly 450 nm. This result is important from the point of view of quantum metrology, especially for a new pressure standard based on thermophysical properties of gaseous argon. Additionally, in this work we calculate the static magnetic susceptibility of argon, which relates the refractive index of dilute argon gas with its pressure. While our results for this quantity are less accurate than in the case of the polarizability, they can provide, via the Lorenz-Lorentz formula, the best available theoretical estimate of the refractive index of argon.
引用
收藏
页数:17
相关论文
共 50 条
  • [31] Cation polarizability from first-principles:: Sn2+
    Bernasconi, L
    Wilson, M
    Madden, PA
    COMPUTATIONAL MATERIALS SCIENCE, 2001, 22 (1-2) : 94 - 98
  • [32] The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory
    Gaston, N
    Schwerdtfeger, P
    Saue, T
    Greif, J
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (04): : 1 - 7
  • [33] First-Principles Calculation of the Temperature-Dependent Transition Energies in Spin Defects
    Tang, Hao
    Barr, Ariel Rebekah
    Wang, Guoqing
    Cappellaro, Paola
    Li, Ju
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2023, 14 (13): : 3266 - 3273
  • [34] VELOCITY FORM OF THE KOHN-SHAM FREQUENCY-DEPENDENT POLARIZABILITY EQUATIONS
    BARTOLOTTI, LJ
    PHYSICAL REVIEW A, 1987, 36 (09): : 4492 - 4493
  • [35] Frequency-dependent molecular polarizability and refractive index:: Are substituent contributions additive?
    Sylvester-Hvid, KO
    Åstrand, PO
    Ratner, MA
    Mikkelsen, KV
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (12): : 1818 - 1821
  • [36] FREQUENCY-DEPENDENT POLARIZABILITY OF AN ELECTRON BOUND BY A ZERO-RANGE POTENTIAL
    CLARK, CW
    JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 1990, 7 (04) : 488 - 493
  • [37] The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities
    Visscher, L
    Saue, T
    Oddershede, J
    CHEMICAL PHYSICS LETTERS, 1997, 274 (1-3) : 181 - 188
  • [39] First-principles calculation of the phonon frequencies in γ Fe
    S. A. Ostanin
    E. I. Salamatov
    V. I. Kormilets
    Physics of the Solid State, 1997, 39 : 148 - 152
  • [40] First-principles calculation of the thermal properties of silver
    Xie, JJ
    de Gironcoli, S
    Baroni, S
    Scheffler, M
    PHYSICAL REVIEW B, 1999, 59 (02): : 965 - 969