The reactivity of radical-molecular addition reaction was studied in terms of density-functional theory (DFT) and Hartree-Fock theory (HFT). It was found that the DFT method can give more accurate estimated result tha...The reactivity of radical-molecular addition reaction was studied in terms of density-functional theory (DFT) and Hartree-Fock theory (HFT). It was found that the DFT method can give more accurate estimated result than the HFT method. The reason might be that the energy of the highest occupied molecular orbital (HOMO) in DFT is not the ionization energy, but rather represents the change in the total energy with respect to the change in occupation number of electrons in the HOMO, consistent with the concept of the transition state. The energy of HOMO in HFT is the ionization energy, which may represent more properly the property of the products and reactants themselves.展开更多
On the basis of our recent studies on the molecular fuzzy point group symmetry,we further probe into the more complicated planar one-dimensional fuzzy periodic molecules-straight chain conjugate polyene.Except for the...On the basis of our recent studies on the molecular fuzzy point group symmetry,we further probe into the more complicated planar one-dimensional fuzzy periodic molecules-straight chain conjugate polyene.Except for the fuzzy translation transformation,the space transformation of the fuzzy screw rotation and the glide plane will be referred to.In addition,other fuzzy point symmetry transformation lain in the space transformation is discussed.Usually there is a correlation between the fuzzy symmetry characterization caused by the transition of the point symmetry elements and by certain space symmetry transformation.For the molecular orbital,the irreducible representation component is analyzed besides the membership function of the fuzzy symmetry transformation.Also,we inquire into the relativity between some molecular property and the fuzzy symmetry characterization.展开更多
基金the Foundation of State Key Laboratory of Coal Conversion.
文摘The reactivity of radical-molecular addition reaction was studied in terms of density-functional theory (DFT) and Hartree-Fock theory (HFT). It was found that the DFT method can give more accurate estimated result than the HFT method. The reason might be that the energy of the highest occupied molecular orbital (HOMO) in DFT is not the ionization energy, but rather represents the change in the total energy with respect to the change in occupation number of electrons in the HOMO, consistent with the concept of the transition state. The energy of HOMO in HFT is the ionization energy, which may represent more properly the property of the products and reactants themselves.
文摘On the basis of our recent studies on the molecular fuzzy point group symmetry,we further probe into the more complicated planar one-dimensional fuzzy periodic molecules-straight chain conjugate polyene.Except for the fuzzy translation transformation,the space transformation of the fuzzy screw rotation and the glide plane will be referred to.In addition,other fuzzy point symmetry transformation lain in the space transformation is discussed.Usually there is a correlation between the fuzzy symmetry characterization caused by the transition of the point symmetry elements and by certain space symmetry transformation.For the molecular orbital,the irreducible representation component is analyzed besides the membership function of the fuzzy symmetry transformation.Also,we inquire into the relativity between some molecular property and the fuzzy symmetry characterization.
