摘要
本文简介了电子传播算子的理论,并利用环丙烷新的实验几何构型,用EOM/电子传播算子方法对环丙烷的价层垂直电离势进行了计算,计算结果与实验值相当接近。
The valence-shell 2'、1E'、2A_I'、1A_2'、1E' and 1A_1' vertical ionozation potentials of cyclopropane have been calculated by means of the Koopmans theorem and the EOM / propagator method with 2ph-TDA and third-order approximation treatment. In calcu- lation, we have used the C (9s5p / 4s2p)、H(4s / 2s) Dunning basis set and the last reported geometrical structure of cyclopropene. The calculated results are compared with experimental values. The 2E、IE'、2A_I' IPs calculated through the third-order approximation trcatment are in good agreement with experental results. In the inner valance 1A_2'、1E', the 2ph-TDA treatment is better than the third-order approximation. The ordering obtained via the Koopmans' theorem corresponds with the results of experiment.
