以优化构型为基础计算其电荷密度、自旋密度、键序和电子光谱。
On the basis of optimized geometries, the charge densities, spin density, bond orders and electronic spectra of above molecule and cation have been calculated.
以优化构型为基础计算其电荷密度、自旋密度、键序和电子光谱。
On the basis of optimized geometries, the charge densities, spin density, bond orders and electronic spectra of above molecule and cation have been calculated.
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