Kuramoto Kei, Ehara Masahiro, Nakatsuji Hiroshi
Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Kyoto-Daigaku-Katsura, Nishikyo-ku, Kyoto 615-8510, Japan.
J Chem Phys. 2005 Jan 1;122(1):14304. doi: 10.1063/1.1824899.
Molecular core ionization spectra and their satellites were studied by the symmetry adapted cluster-configuration interaction (SAC-CI) general-R method. The core-electron binding energies of C, N, O, and F atoms of 22 molecules were calculated with an average deviation of 0.11 eV from the experimental values. The energy splittings between K-shell gerade and ungerade states were calculated and discussed in relation to the bond length. The satellite spectra of the C 1s and N 1s core ionizations of methane and ammonia were investigated. The SAC-CI general-R method gave many shake-up states with moderate intensities, reproducing the general feature of the experimental spectra, and thus enabling the detailed understanding and assignments of the core-electron ionization spectra.
采用对称适配团簇 - 组态相互作用（SAC - CI）通用 - R方法研究了分子的芯电离光谱及其卫星峰。计算了22种分子中C、N、O和F原子的芯电子结合能，与实验值的平均偏差为0.11 eV。计算并讨论了K壳层 gerade和ungerade态之间的能量分裂与键长的关系。研究了甲烷和氨的C 1s和N 1s芯电离的卫星光谱。SAC - CI通用 - R方法给出了许多强度适中的振激态，再现了实验光谱的一般特征，从而能够对芯电子电离光谱进行详细的理解和归属。
