SAC-CI Study on the Excited and Ionized States of Free-Base Porphin: Rydberg Excited States and Effect of Polarization and Rydberg Functions
نویسندگان
چکیده
Y. Tokita,†,‡,§ J. Hasegawa,† and H. Nakatsuji*,†,‡,| Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto UniVersity, Sakyo-ku, Kyoto 606-01, Japan, The Institute for Fundamental Chemistry, 34-4 Takano Nishi-Hiraki-cho, Sakyo-ku, Kyoto 606, Japan, Research Center, Denki Kagaku Kogyo Co., Ltd., 3-5-1 Asahimachi, Machida-shi Tokyo 194, Japan, and Department of Applied Chemistry, Graduate School of Engineering, The UniVersity of Tokyo, Hongo, Tokyo 113, Japan
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Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety of ab initio, DFT, and semiempirical methods
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