pVT-second virial coefficients B(T), viscosity η(T), and self-diffusion ρD(T) of the gases:: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 determined by means of an isotropic temperature-dependent potential

被引:43
|
作者
Zarkova, L
Hohm, U
机构
[1] Bulgarian Acad Sci, Inst Elect, BU-1784 Sofia, Bulgaria
[2] Inst Phys & Theoret Chem, D-38106 Braunschweig, Germany
关键词
boron trifluoride; carbon tetrachloride; carbon tetrafluoride; molybdenum hexafluoride; silicon tetrachloride; silicon tetrafluoride; sulfur hexafluoride; tetramethyl methane; tetramethyl silane; transport and equilibrium properties of gases; tungsten hexafluoride; uranium hexafluoride;
D O I
10.1063/1.1433462
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We present results on self-consistent calculations of second pVT-virial coefficients B(T), viscosity data eta(T), and diffusion coefficients rhoD(T) for eleven heavy globular gases: boron trifluoride (BF3), carbon tetrafluoride (CF4), silicon tetrafluoride (SiF4), carbon tetrachloride (CCl4), silicon tetrachloride (SiCl4), sulfur hexafluoride (SF6), molybdenum hexafluoride (MoF6), tungsten hexafluoride (WF6), uranium hexafluoride (UF6), tetramethyl methane (C(CH3)(4), TMM), and tetramethyl silane (Si(CH3)(4), TMS). The calculations are performed mainly in the temperature range between 200 and 900 K by means of isotropic n-6 potentials with temperature-dependent separation r(m)(T) and potential well depth epsilon(T). The potential parameters at T=0 K (epsilon, r(m), n) and the enlargement of the first level radii delta are obtained solving an ill-posed problem of minimizing the squared deviations between experimental and calculated values normalized to their relative experimental error. The temperature dependence of the potential is obtained as a result of the influence of vibrational excitation on binary interactions. This concept of the isotropic temperature-dependent potential (ITDP) is presented in detail where gaseous SF6 will serve as an example. The ITDP is subsequently applied to all other gases. This approach and the main part of the results presented here have already been published during 1996-2000. However, in some cases the data are upgraded due to the recently improved software (CF4, SF6) and newly found experimental data (CF4, SiF4, CCl4, SF6). (C) 2002 American Institute of Physics.
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页码:183 / 216
页数:34
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