论文部分内容阅读
由于电子能谱的发展,使得对原子和分子中电子的结合能能精确测定。氧分子的电子能谱已经比较详细地研究过,这样就能借助较精确的计算来解释氧分子的能谱,这对于研究分子的电子状态是很有帮助的。如其中一个重要问题就是分子中内层电子是离域的还是定域的,用电子能谱这个手段就可能解决这个问题。Basus等用接近精确的 Hartree-Fock方法计算了氧分子,结论是氧分子的1s电子是定域的。本文的目的是用另一种计算方法,即 SCF-Xα-SW法,来研究氧分子1s电子的定域和离域问题。
Due to the development of electron spectroscopy, the binding energy of electrons in atoms and molecules can be accurately measured. The electron energy spectra of oxygen molecules have been studied in more detail so that the energy spectra of oxygen molecules can be explained with more precise calculations, which is of great help in studying the electronic states of the molecules. One of the most important questions is whether the inner electrons in a molecule are delocalized or localized. Using electron spectroscopy can solve this problem. Basus et al. Calculated the oxygen molecule using the nearly exact Hartree-Fock method, concluding that the 1s electron of the oxygen molecule is localized. The purpose of this paper is to investigate the localization and delocalization of the 1s electrons of oxygen molecules by another computational method, the SCF-Xα-SW method.