论文标题
偶极振荡器强度分布，总和，平均激发能和苯，吡啶嗪，嘧啶，吡啶，S-三嗪，甲苯，甲苯，己二氟苯和硝化苯苯的苯，吡啶嗪，吡啶嗪，吡啶嗪，吡啶嗪，吡啶嗪和硝基苯
Dipole oscillator strength distributions, sum rules, mean excitation energies, and isotropic van der Waals coefficients for benzene, pyridazine, pyrimidine, pyrazine, s-triazine, toluene, hexafluorobenzene, and nitrobenzene
论文作者
论文摘要
Experimental, theoretical, and additive-model photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule and the high-energy behavior of the dipole-oscillator-strength density are used to construct dipole oscillator strength distributions for benzene, pyridazine (1,2-diazine), pyrimidine (1,3-diazine),吡嗪（1,4-二嗪），$ S $ - 三嗪（1,3,5-三嗪），甲苯（甲基苯），己二氟苯和硝基苯。该分布用于预测偶极总和规则$ s（k）$，$ -6 \ le K \ le 2 $，平均激发能量$ i（k）$ for $ -2 \ le K \ le 2 $，以及istropic van der waals $ c_ c_ {6} $系数。与来自类似交互的$ C_ {6} $系数相互作用的估算$ C_ {6} $系数的流行组合规则被认为是准确的，在测试集中628个情况中的606个（96.4 \％）中的606个中的606个相当于1 \％。
Experimental, theoretical, and additive-model photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule and the high-energy behavior of the dipole-oscillator-strength density are used to construct dipole oscillator strength distributions for benzene, pyridazine (1,2-diazine), pyrimidine (1,3-diazine), pyrazine (1,4-diazine), $s$-triazine (1,3,5-triazine), toluene (methylbenzene), hexafluorobenzene, and nitrobenzene. The distributions are used to predict dipole sum rules $S(k)$ for $-6 \le k \le 2$, mean excitation energies $I(k)$ for $-2 \le k \le 2$, and isotropic van der Waals $C_{6}$ coefficients. A popular combination rule for estimating $C_{6}$ coefficients for unlike interactions from the $C_{6}$ coefficients of the like interactions is found to be accurate to better than 1\% for 606 of 628 cases (96.4\%) in the test set.
