The present paper covers a kind of localized orbitals, namely bond-distorted or-bitals in the valence bond calculation. Test calculation on benzene is reported. The results indicate that Dewar structures are important...The present paper covers a kind of localized orbitals, namely bond-distorted or-bitals in the valence bond calculation. Test calculation on benzene is reported. The results indicate that Dewar structures are important in the description of benzene.展开更多
基金A state major key project for basic researches supported by the National Natural Science Foundation of China
文摘The present paper covers a kind of localized orbitals, namely bond-distorted or-bitals in the valence bond calculation. Test calculation on benzene is reported. The results indicate that Dewar structures are important in the description of benzene.
