某些分子光电子能谱的Xα—SW 法计算

某些分子光电子能谱的Xα—SW 法计算 THE CALCULATIONS OF PHOTOELECTRON SPECTROSCOPY FOR SOME MOLECULES BY Xα—SW METHOD 游效曾 You Xiaozeng 1 first-author 南京大学配位化学研究所 南京大学配位化学研究所 The Institute of Coordination Chemistry, University of NanKing The Institute of Coordination Chemistry, University of NanKing 从具体计算的角度简要地介绍了较新的并广为应用的Xa—SW分子轨道方法。对CS,CS 2 ,HCN,CH 3 OH和CH 3 CN等一系列尚未用Xa方法处理过的简单分子的光电子能谱进行了计算。得到的理论结果和实验值相当符合。 The Xa Sxattered wave method is introduced in view point of calculating program. This method is applied to the CS, CS 2 , HCN, CH 3 OH and CH 3 CN simple molecules which have not been calculated yet. The results for overlapping spheres calculations are shown to agree with photoelectron spectroscopy remarkably well especially, the ionization energies of the core are much better than that of Ab initio method. 1983-04-01 2021-04-01 4