【摘要】 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。更多还原

【Abstract】 The second virial coefficients for several linear molecules were calculated using the 2CLJ potential including the electrostatic and induction effects with modified mixing rules for unlike pairs. Least squares fits of experimental values for B（T） were used to calculate the energy parametersσand in the LJ core potential for N₂,O₂,Cl₂,F₂,CO,NO,C₂H₆,C₂F₆ and the strongly polar molecules CH₃Cl,CH₃F,CH₃CF₃,CF₃CH₂F and CH₃CHF₂.The analysis takes into account rotation of the dipole out of the molecular axis.The calculated results for the second virial coefficient agree well with experimental data.更多还原