By means of improved overlapping Muffin-Tin X_a method recently developed the ground state ~2and the first excited state ~2Σ^+ of the XBS^+(X=H,F,Cl)cations are studied.The calculated energies are in good agreement w...By means of improved overlapping Muffin-Tin X_a method recently developed the ground state ~2and the first excited state ~2Σ^+ of the XBS^+(X=H,F,Cl)cations are studied.The calculated energies are in good agreement with experiment.The ionization potentials of sulphi- doborons,XBS(X=H,F,Cl,Br)are also computed and compared with photoelectron spectra re- sults.展开更多
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
文摘By means of improved overlapping Muffin-Tin X_a method recently developed the ground state ~2and the first excited state ~2Σ^+ of the XBS^+(X=H,F,Cl)cations are studied.The calculated energies are in good agreement with experiment.The ionization potentials of sulphi- doborons,XBS(X=H,F,Cl,Br)are also computed and compared with photoelectron spectra re- sults.
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.
