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采用量子化学计算方法──CNDO／2法计算了锐钛矿表面及捕收剂SPA和Copferon的分子轨道，以阐明捕收剂SPA和Copferon对锐钛矿表面的作用活性、判定其中的活性原子或基团。
The molecular orbital of anatase surface and collector SPA and Copferon were calculated by quantum chemical calculation method-CNDO / 2 to elucidate the activity of collector SPA and Copferon on anatase surface, and to determine the active atom Or group.