| Watson球近似计算气态分子的电离能 |
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| 引用本文： | 游效曾,R.F.Fenske,D.G.Freier.Watson球近似计算气态分子的电离能[J].结构化学,1985(4). |
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| 作者姓名： | 游效曾 R.F.Fenske D.G.Freier |
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| 作者单位： | 南京大学化学系
(游效曾)，美国Wisconsin大学化学系
(R.F.Fenske)，美国Wisconsin大学化学系(D.G.Freier) |
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| 摘 要： | 将Xα-SW方法的Watson球概念扩大到中性分子。由此对简单分子CO_2和复杂贫子Cr(CO)_5CS的分子轨道和电离能进行了计算。结果与没有Watson荷电球计算的基本一致,和实验的光电子能谱比较有很好的线性关系。对于Cr(CO)_5CS分子,由此重新标记并估计了一些尚无实验数据的分子轨道和电离能。这种方法将有助于进一步应用于核磁共振化学位移等一类需要更多空轨道能量的理论计算。
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A WATSON SPHERE CALCULATION OF IONIZATION ENERGIES OF GASEOUS MOLECULES |
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| Abstract: | The concept of Watson sohere in X(?)-SW method has been extended to neutral molecules to calculate their MO's and ionization energies. The simple molecule CO2 and the complex Cr(CO)5CS have been taken as samples to compare the calculation results with those of without Watson sphere. The results for ionization energies are almost the same.By comparing our results with photoelectronic spectrum data, a fairly good linear relationship has been obtained. With the complex Cr(CO)5CS, we have reassigned two bands(CS7σ and CS2π) and made a more reasonable estimation of ionization energies which have no experimental data yet. It is expected that this Watson approximation will be helpful to the chemical shift calculation of NMR where more virtual levels are required. |
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