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人们知道,原子和分子的气相紫外光电子能谱(UPS)谱带的分离结构是电子能级量子化的反映.谱峰相应的电子结合能(或电离能)是正则(自洽场)分子轨道计算方法给出的本征值(-ε_i),所以UPS是目前用以获得原子或分子能级直接量度的最好技术.就是说:量子化学理论可以提供UPS解译的必要模型,而UPS谱本身反过来又可以检验分子轨道理论的正确性,并作为各种近似分子轨道理论计算中经验参数化(如SPINDO)的基础.因而UPS
It is known that the separation structure of the vapor-phase ultraviolet photoelectron spectroscopy (UPS) bands of atoms and molecules is a reflection of the quantization of electron energy levels. The corresponding electron binding energy (or ionization energy) of a spectral peak is a regular (self-consistent field) molecular orbital The eigenvalues (-ε_i) given by the method are therefore calculated so that UPS is the best technique currently available for direct measurements of atomic or molecular energy levels: that is, the quantum chemistry theory can provide the necessary model for UPS interpretation and the UPS spectrum Which in turn can test the correctness of the molecular orbital theory and serve as a basis for empirical parametrization (eg, SPINDO) in various approximate molecular orbital theory calculations. Thus, the UPS