The geometries of reactants, intermediates, transition states, and products are optimized, and the topological properties of electron density of the chemical bonds are analysed.

 
  • 優(yōu)化得到了反應途徑中各駐點(diǎn)的幾何構型,并采用內稟反應坐標法進(jìn)行追蹤。從量子拓撲學(xué)的角度,討論了在反應過(guò)程中各化學(xué)鍵的變化。
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