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期刊论文
A diradical mechanism for the addition of F2 to ethene: A density functional theory study
9471 J. Chem. Phys., Vol. 120, No.20, 22 May 2004,-0001,():
The long disputed mechanism for the F2 addition to ethene is elucidated by density functional theory calculations. With hybrid functionals and a large basis set, DFT provides an excellent description for the dissociation of ground state F2, and a reasonable account for the F2
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