Takeshita Kouichi, Sadamatu Yosiki, Tanaka Kiyoshi
Faculty of Bioindustry, Tokyo University of Agriculture, Abashiri, Hokkaido 099-24, Japan.
J Chem Phys. 2005 Jan 22;122(4):44302. doi: 10.1063/1.1834565.
Ab initio calculations were carried out to study the structures of the photoelectron spectra of the O(2) molecule using complete active space self-consistent field and multireference single and double excitation configuration interaction methods. We focused our attention primarily on the inner-valence ionized states lying below 26 eV. Vibrational levels were calculated using adiabatic potential curves and vibrational wave functions were used to obtain Franck-Condon factors. We show that not only discrete vibrational levels of (3) (2)Pi(u), but also the continuum of nuclear motion in (1) (2)Sigma(u) (-) contribute to the bands of vibrational progression and the broad peak of the continuum between 22.5 and 26 eV. Other states with weak intensity lying between 19 and 26 eV are also discussed.
进行了从头算计算，以使用完全活性空间自洽场和多参考单双激发组态相互作用方法研究O₂分子光电子能谱的结构。我们主要关注低于26 eV的内价电离态。使用绝热势曲线计算振动能级，并使用振动波函数获得弗兰克-康登因子。我们表明，不仅(3) (2)Πu的离散振动能级，而且(1) (2)Σu(-)中的核运动连续体也对22.5至26 eV之间的振动进展带和连续体的宽峰有贡献。还讨论了19至26 eV之间强度较弱的其他态。
