论文部分内容阅读
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 beencalculated. The average deviation from the existent experimental values is 0.34 eV.
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.