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首页> 外文期刊>Journal of computer chemistry >Visualization of Orbitals (3) Probability Density Distributionin the Three Dimensional Representationof Hydrogen s Orbitals in a Glass Block
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Visualization of Orbitals (3) Probability Density Distributionin the Three Dimensional Representationof Hydrogen s Orbitals in a Glass Block

机译:轨道的可视化(3)玻璃块中氢轨道的三维表示中的概率密度分布

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Probability density distribution in the 3-dimensional representation of hydrogen 1s, 2s, and 3s orbitals in a 5 x 5 x 8 cm3 (Figure 4: top) or a 4 x 4 x 8 cm3 glass block (Figure 4: bottom) was developed [4]. It was compared with 3-D isosurface models (Figure 3 (a-d)). Isosurface models can hardly show the entire region where an electron can be found. On the other hand, in the diagram of probability density distribution models, an electron is found everywhere around the nucleus. The density of the dots sculptured in the glass block shows the probability density of finding an electron, so the nodal plane is well described as spherical shell(s) where the dots cannot be found. In the diagram of probability density distribution model, we can compare the size of 1s orbital with that of 2s or 3s orbital from their distribution regions.
机译:开发了在5 x 5 x 8 cm3(图4:顶部)或4 x 4 x 8 cm3玻璃块(图4:底部)中氢1s,2s和3s轨道的3维表示中的概率密度分布。 [4]。将其与3-D等值面模型进行了比较(图3(a-d))。等值面模型几乎无法显示可以找到电子的整个区域。另一方面,在概率密度分布模型图中,在原子核周围到处都有电子。玻璃块中雕刻的点的密度表示找到电子的概率密度,因此,节点平面被很好地描述为球形外壳,其中找不到这些点。在概率密度分布模型图中,我们可以从其分布区域比较1s轨道的大小与2s或3s轨道的大小。

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