本文应用扩展的2CLJ势能模型优化了若干线型分子的微观势能参数.该模型包含了二分子间长程静电和诱导作用,同时也考虑了极性分子偶极矩与分子轴不平行的情况.通过第二维里系数的实验数据回归获得简单线型分子N2、O2、Cl2、F2、CO、NO、C2H6和C2F6的硬球直径σ和阱深ε.强极性分子CH3Cl、CH3F、CH3CF3、CF3CH2F和CH3CHF2的第二维里系数运用改进的混合规则计算得到,计算结果与实验数据符合很好.
参考文献
| [1] | Oobatake M;Ooi T .Determination of Energy Parameters in Lennard-Jones Potentials from Second Virial Coefficients[J].Progress of Theoretical Physics,1972,48(06):2132-2143. |
| [2] | Boushehri A;Mason E A;Kestin J .Improved Tables for the Calculation of Nonspherical Contributions to Second Virial Coefficients[J].International Journal of Thermophysics,1986,7(06):1115-1133. |
| [3] | Carlos Vega;Carl McBride;Carlos Menduina .The second virial coefficient of the dipolar two center Lennard-Jones model[J].Physical chemistry chemical physics: PCCP,2002(13):3000-3007. |
| [4] | Boublik T .Second Virial Coefficient of Homonuclear Two-Center Lennard-Jones Molecules[J].Molecular Physics,1983,49(03):675-680. |
| [5] | Kohler F;Nguyen Van N .The Second Virial Coefficients of Some Halogenated Ethanes[J].Molecular Physics,1993,80(04):795-800. |
| [6] | Dymond J H;Marsh K N;Wilhoit R C.Virial Coefficients of Pure Gases and Mixtures,Subvolume A,Virial Coefficients of Pure Gases[A].,2002 |
| [7] | Conroy H .Molecular Schrodinger Equation Ⅷ.A New Method for the Evaluation of Multidimensional Integrals[J].Journal of Chemical Physics,1967,47(12):5307-5318. |
| [8] | Lide D R.CRC Handbook of Physics and Chemistry[M].New York:Crc Press,2005 |
| [9] | Suh K W;Storvick T S .Second Virial Coefficients of Nonspherical Polar Gases[J].Journal of Physical Chemistry,1967,71(05):1450-1461. |
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