Gas-phase HeI ultraviolet photoelectron spectra of m-dicyanobenzelle, P dicyanobenzene and 1,2,4,5-tetracyanobenzene are given in this paper. Photoelectronspectra are assigned using MNDO molecular orbital calculation ...Gas-phase HeI ultraviolet photoelectron spectra of m-dicyanobenzelle, P dicyanobenzene and 1,2,4,5-tetracyanobenzene are given in this paper. Photoelectronspectra are assigned using MNDO molecular orbital calculation and correlation analysisfor benzene and each cyanobenzene. It may be pointed out that there is some effect of thesubstituted position and numbers of -CN group on the relative ordering levels, splittingsand the levels of the two orbitals splitted by elg(π) of benzene.展开更多
HeI photoelectron spectrum of B(OCH3)3 is presented in this paper. The assignment of the spectrum has been also done by an analysis of the intensity of the spectrum bands and the optimized MNDO molecular orbital calcu...HeI photoelectron spectrum of B(OCH3)3 is presented in this paper. The assignment of the spectrum has been also done by an analysis of the intensity of the spectrum bands and the optimized MNDO molecular orbital calculation on B(OCH3)3 molecule. The split showing a 1.08eV of the bands at the lowest two ionization potentials (IPs) was assigned to the Jahn-Teller split of the doubly degenerate oxygen lone-pair orbitals. And the splits showing 0.42eV and 0.38eV on the above-mentioned hands were considered as the result of spin-orbital interaction. Therefore the this PES study provides an exceedirlgly experimental example to testify the Jahn-Teller effect and the spin-orbital interaction splitting.展开更多
文摘Gas-phase HeI ultraviolet photoelectron spectra of m-dicyanobenzelle, P dicyanobenzene and 1,2,4,5-tetracyanobenzene are given in this paper. Photoelectronspectra are assigned using MNDO molecular orbital calculation and correlation analysisfor benzene and each cyanobenzene. It may be pointed out that there is some effect of thesubstituted position and numbers of -CN group on the relative ordering levels, splittingsand the levels of the two orbitals splitted by elg(π) of benzene.
文摘HeI photoelectron spectrum of B(OCH3)3 is presented in this paper. The assignment of the spectrum has been also done by an analysis of the intensity of the spectrum bands and the optimized MNDO molecular orbital calculation on B(OCH3)3 molecule. The split showing a 1.08eV of the bands at the lowest two ionization potentials (IPs) was assigned to the Jahn-Teller split of the doubly degenerate oxygen lone-pair orbitals. And the splits showing 0.42eV and 0.38eV on the above-mentioned hands were considered as the result of spin-orbital interaction. Therefore the this PES study provides an exceedirlgly experimental example to testify the Jahn-Teller effect and the spin-orbital interaction splitting.
