これまで気体分子に関するオージェ電子スペクトル(AES)は、様々なabinitio計算により解析されてきたが、オージェ遷移後の二価イオン化状態は、強い電子相関と緩和効果のため正確なエネルギーとその相対的な遷移強度を求める事は難しい。本研究では、昨年発表したDensityFunctionalTheory(DFT)による気体分子のオージェ電子スペクトルの理論計算を発展させ、ポリマーに関する理論オージェ電子スペクトルを求め、その解析を詳細に行う。

It is considerably difficult to obtain theoretical Auger transition energies and relative intensities for the electron spectra of simple molecules with the strong electron correlation and relaxation effects, although many works for the electronic states of Auger electron spectra (AES) were performed by ab initio MO methods. Recently, we proposed a new method to obtain accurate Auger transition energies of the molecules using density functional theory (DFT) calculations. The aim of this work is to simulate the theoretical accurate AES of polymers, and to interpret the electronic states in detail, by our DFT calculations.