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
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.
