有机共轭分子电子结构的计算

Calculation of the Electronic Structure of Organic Conjugated Molecules

根据分子结构的共振理论,为PPP方法选择了一套合理的经验参数。应用CNDO/2方法和PPP方法计算了有机共轭分子的电子能级、最低三重态激发能及增感染料分子的半波电位。

A set of experiential parameters was selected for PPP method by means of resonance theory of molecular structure.The electronic levels and the lowest excitation energy of triplet state of the organic conjugated molecules,as well as the half-wave potential of some sensitizing dye molecules were evaluated using PPP and CNDO/2 methods.