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期刊论文
Comparative Study of Identity Proton-Transfer Reactions between Simple Atoms or Groups by VB Methods
J. Phys. Chem. A 2002, 106, 11616～11622，-0001，（）：
Valence bond SCF calculations have been carried out on identity proton transfers of the type X-H + X-→X- + H-X and X-H+ + X→X + X-H+ for systems where X=F-, Cl-, Br-, OH-, SH-, NH2-, PH2-,CH3-, SiH3-, OH2, NH3, and PH3. A hybrid consisting of three contributing structuressreactantlike, productlike, and ionic (X- H+ X- or X H+ X)-gives reasonable results, though additional structures afford a slight further decrease in energy. Energies somewhat below Hartree-Fock and reasonable weights are obtained. Calculated barriers agree well with those obtained by high-level ab initio calculations with correlation. Insights into the factors determining barrier height are obtained.
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