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《Acta Scicentiarum Naturalum Universitis Pekinesis》 1982-03
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The INDO Method Applicable to the Electronic Structure Calculation of Lanthanide Compounds Ⅱ.The Selection of Parameters and the Computer Program

Ren Jingqing, Li Lemin, Wang Xiuzhen, Hsu. Kwanghsien Department of Chemistry  
In this paper, we have extended the INDO approximate method to the calculation involving the f orbitals, reported the method of selecting the parameters such as the exponents of STO's, the valence orbital ionization potentials, the electron affinity, the electronegativity, the Slater's electrostatic parameters and the bonding parameters etc., and recommended most suitable values for these parameters. The related computer program is also specified.
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【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 Jin Guishun(Division of Basic Courses);Theory Study on the Activition Energy and Mechanism of Olefins'Double Bond Isomerization[J];JOURNAL OF ANSHAN INSTITUTE OF IRON AND STEEL TECHNOLOGY;1995-03
2 Wang Chuankui/Department of Physics, Beijing Normal UniversityXu Wantang/Department of Physics, Beijing Normal University;Calculation of EL2 Energy Level and Optical Cross Section[J];Chinese Journal of Semiconductors;1990-12
3 Chen Boren Xiao Heming Li Yongfu;THE SYNTHESIS AND ELECTRONIC STRUCTURE OF 1, 3, 3, 5, 7, 7-HEXANITRO-1, 5-DIAZACYCLOOCTANE[J];Acta Armamentarii;1987-02
4 Xiao Heming Li Yongfu Zhou Kouhong Fan Jianfen (East China Institute of Technology);BANDING AND ELECTRONIC STRUCTURE OF CELLULOSE TRINITRATE[J];Acta Armamentarii;1991-04
5 Tang Zehua Xiao Heming Li Yongfu Wang Daxi (Nanjing University of Science & Technology);A STUDY ON THE GEOMETRY AND ELECTRONIC STRUCTURE OF DDNP[J];Acta Armamentarii;1993-02
6 Ren Jingqing, Li Lemin, Wang Xiuzhen, Hsu Kwanghsien Department of Chemistry;The INDO Method Applicable to the Electronic Structure Calculation of Lanthanide Compounds I. The Formulas Required for Computer Programming[J];Acta Scicentiarum Naturalum Universitis Pekinesis;1982-03
7 Li Jian, Ren Jingqing, Chen Minbo, Xu Guangxian (Department of Chemistry);A Localized INDO Method Including d and f AO's into the Basis Set[J];Acta Scicentiarum Naturalum Universitis Pekinesis;1989-02
8 Lü Chongxian Beijing Institute of Chemical Technology Zhao Changhui, Wang Qingwen, Yuan Lübing Dalian Institute of Technology;Quantum Chemistry Study of Anti-Cancer Drug Thioproline and Its Derivates[J];;1986-01
9 Lu Chongxian (Beijing Instiute of Chemical Technology) Ye Xueqi (Beijing Craduate School, Academia Sinica) Zhao Bangrong(Beijing Institute of Chemical Techology);A Study of Electronis Structure of Allyl Alcohol-Cu(Ⅰ)[J];;1991-01
10 Liu Yi(Department of Basic Courses , Beijing Institute of Light Industry , Beijing 100037);DETERMINING THE FORCE CONSTANTS OF MOLECULES BY MICROVIBRATION THEORY[J];JOURNAL OF BEIJING INSTITUTE OF LIGHT INDUSRY;1997-03
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