A technique for determining the HMO parameters with MS-Xα-SCF method has been de- veloped. The ionization potentials of even polyenes and condensed benzene compounds have been calculated. The average deviation from t...A technique for determining the HMO parameters with MS-Xα-SCF method has been de- veloped. The ionization potentials of even polyenes and condensed benzene compounds have been calculated. The average deviation from the existent experimental values is 0.34 eV.展开更多
e have studied the electronic structures of dimeric diboroxane and aldiminob-orane by nieans of STO-3G .ib iuitio SCF method. The energies and the componentanalysis of niolecular orbitals near to frontier orbital hav...e have studied the electronic structures of dimeric diboroxane and aldiminob-orane by nieans of STO-3G .ib iuitio SCF method. The energies and the componentanalysis of niolecular orbitals near to frontier orbital have been given. By bothKoopman' s theoreni and △E_(scf)mietliod we have calculated the ionization potentialsof 8 higlier occupied orbitals and discussed the electron relaxation effect on IP' s cal-culations and the charge distribuuons for the two molecules.展开更多
Electronic structures of REBaCuO (RE=La, Pr, Nd, Sm, Gd, Dy, Ho and Er)systems were calculated by means of SCF-Xα -SW methods. Results show that there is an inner-orbitcoupling for these oxide superconductor systems....Electronic structures of REBaCuO (RE=La, Pr, Nd, Sm, Gd, Dy, Ho and Er)systems were calculated by means of SCF-Xα -SW methods. Results show that there is an inner-orbitcoupling for these oxide superconductor systems. The inner-orbit coupling was resulted from theinteraction of two electronic orbits of RE 5p and O 2s, since they have similar energy state levelsand relatively larger orbital electronic clouds. Compared with experimental facts, it is also foundthat the overlap in space between the two orbits has a similar tendency to T_c and the number ofenrolling electrons has a close relation to J_c, therefore, the influence of inner-orbit coupling onsuperconductivity could not be overlooked.展开更多
基金This research was supported by the National Natural Science Foundation of China.
文摘A technique for determining the HMO parameters with MS-Xα-SCF method has been de- veloped. The ionization potentials of even polyenes and condensed benzene compounds have been calculated. The average deviation from the existent experimental values is 0.34 eV.
文摘e have studied the electronic structures of dimeric diboroxane and aldiminob-orane by nieans of STO-3G .ib iuitio SCF method. The energies and the componentanalysis of niolecular orbitals near to frontier orbital have been given. By bothKoopman' s theoreni and △E_(scf)mietliod we have calculated the ionization potentialsof 8 higlier occupied orbitals and discussed the electron relaxation effect on IP' s cal-culations and the charge distribuuons for the two molecules.
文摘Electronic structures of REBaCuO (RE=La, Pr, Nd, Sm, Gd, Dy, Ho and Er)systems were calculated by means of SCF-Xα -SW methods. Results show that there is an inner-orbitcoupling for these oxide superconductor systems. The inner-orbit coupling was resulted from theinteraction of two electronic orbits of RE 5p and O 2s, since they have similar energy state levelsand relatively larger orbital electronic clouds. Compared with experimental facts, it is also foundthat the overlap in space between the two orbits has a similar tendency to T_c and the number ofenrolling electrons has a close relation to J_c, therefore, the influence of inner-orbit coupling onsuperconductivity could not be overlooked.
