Path-integral calculation of the third dielectric virial coefficient of noble gases

被引:8
|
作者
Garberoglio, Giovanni [1 ,2 ]
Harvey, Allan H. [3 ]
Jeziorski, Bogumil [4 ]
机构
[1] European Ctr Theoret Studies Nucl Phys & Related, I-38123 Trento, Italy
[2] Trento Inst Fundamental Phys & Applict, I-38123 Trento, Italy
[3] NIST, Appl Chem & Mat Div, Boulder, CO 80305 USA
[4] Univ Warsaw, Fac Chem, Pasteura 1, PL-02093 Warsaw, Poland
来源
JOURNAL OF CHEMICAL PHYSICS | 2021年 / 155卷 / 23期
基金
欧盟地平线“2020”;
关键词
LONG-RANGE; 1ST-PRINCIPLES CALCULATION; DIPOLE-MOMENT; CONSTANT; POLARIZABILITY; THERMOMETRY; DENSITY; ARGON; ATOMS; C2H4;
D O I
10.1063/5.0077684
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient C-e(T) of noble gases, including exchange effects. The quantum effects are taken into account with the path-integral Monte Carlo method. Calculations employing state-of-the-art pair and three-body potentials and pair polarizabilities yield results generally consistent with the few scattered experimental data available for helium, neon, and argon, but rigorous calculations with well-described uncertainties will require the development of surfaces for the three-body nonadditive polarizability and the three-body dipole moment. The framework, developed here for the first time, will enable new approaches to primary temperature and pressure metrology based on first-principles calculations of gas properties.
引用
收藏
页数:12
相关论文
共 50 条
  • [1] Path-integral calculation of the third virial coefficient of quantum gases at low temperatures
    Garberoglio, Giovanni
    Harvey, Allan H.
    JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (13):
  • [2] Path-integral calculation of the third virial coefficient of quantum gases at low temperatures (vol 134, 134106, 2011)
    Garberoglio, Giovanni
    Harvey, Allan H.
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (19):
  • [3] Path-integral calculation of the fourth virial coefficient of helium isotopes
    Garberoglio, Giovanni
    Harvey, Allan H.
    JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (10):
  • [4] Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
    Garberoglio, Giovanni
    Harvey, Allan H.
    Lang, Jakub
    Przybytek, Michal
    Lesiuk, Michal
    Jeziorski, Bogumil
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (14):
  • [5] Path-integral calculation of the second virial coefficient including intramolecular flexibility effects
    Garberoglio, Giovanni
    Jankowski, Piotr
    Szalewicz, Krzysztof
    Harvey, Allan H.
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (04):
  • [6] Path-Integral Calculation of the Second Dielectric and Refractivity Virial Coefficients of Helium, Neon, and Argon
    Garberoglio, Giovanni
    Harvey, Allan H.
    JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY, 2020, 125
  • [7] Path-integral calculation of the second dielectric and refractivity virial coefficients of helium, neon, and argon
    Garberoglio G.
    Harvey A.H.
    1600, National Institute of Standards and Technology (125):
  • [8] Accurate calculations of second dielectric virial coefficient of noble gases
    Song B.
    Yang M.
    An R.
    Wang X.
    Huagong Xuebao/CIESC Journal, 2019, 70 : 50 - 53
  • [9] CALCULATION OF THIRD DEPOLARIZATION VIRIAL-COEFFICIENT FOR MONOATOMIC GASES
    RALPH, HI
    GRAY, CG
    MOLECULAR PHYSICS, 1974, 27 (06) : 1683 - 1685
  • [10] Path-Integral Calculation of Cross Second Virial Coefficients for Hydrogen Isotopologues
    Garberoglio, Giovanni
    Harvey, Allan H.
    INTERNATIONAL JOURNAL OF THERMOPHYSICS, 2013, 34 (03) : 385 - 394