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《Acta Scicentiarum Naturalum Universitis Pekinesis》 1989-02
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A Localized INDO Method Including d and f AO's into the Basis Set

Li Jian, Ren Jingqing, Chen Minbo, Xu Guangxian (Department of Chemistry)  
Two approaches, i, c,, calculating all hybrid integrals and weighted averaging coul-emb-exchange integrals, have been developed to ensure the rotational invariance of INDO method, which includes the d and f atomic orbitals into the basis set. Accordingly, the LCAO formula of Bdmiston-Ruedenberg localization procedure have been deduced under the INDO approximation. A corresponding computer program, LOC, has been compiled and tested.
【Fund】: 高等学校科学基金
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【References】
Chinese Journal Full-text Database 2 Hits
1 Kong Xian-Ling Hong Hai-Ping Chen Zhi-Da Tang Ding-Yuan(Fujian Institute of Research on the Structure of Matter,Chinese Academyof Sciences; State Key Laboratory of Structural Chemistry,Fuzhou,350002);Study on the Infrared Spectrum and the Chemical Bonding of the Crystalline Lithium Triborate[J];Chinese Journal of Structural Chemistry;1993-06
2 CHEN ZHI- DA LI JUN CHENG WEN-DAN HUANG JIAN-QUAN LIU CHUN-WAN ZHANG QIAN-ER AND LU JIA-XI (Fujian Institute of Research on the Structure of Matter, Fuzhou Research Laboratory of Structural Chemistry, Chinese Academy of Sciences, Fuzhou 350002, PRC);A PRELIMINARY QUANTUM CHEMICAL ANALYSIS OF THE NATURE OF QUASI-AROMATICITY OF THE PUCKERED [Mo_3S_3] RING IN CERTAIN [Mo_3S_4]~(4+) CLUSTERS[J];科学通报(英文版);1990-20
【Citations】
Chinese Journal Full-text Database 1 Hits
1 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
【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 YE Shi yong, SHEN Liang jun (Institute of Organic Chemistry, Anhui Normal University, 241000,Wuhu, Anhui, China);A NEW METHOD OF EXACT ENUMERATION OF CHAIN MOLECULE CONFORMATION[J];JOURNAL OF ANHUI NORMAL UNIVERSITY(NATURAL SCIENCE);2000-01
2 YE Shi yong 1, WANG Ling yun 1, ZHAN Chang guo 2 (1. College of Chemistry and Material Science, Anhui Normal University, Wuhu 241000, China;2. Department of Chemistry, Central China Normal University, Wuhan 430070, China);MAXIMUM OVERLAP SYMMETRY MOLECULAR ORBITAL CALCULATION UNDER MINDO/3 APPROXIMATION[J];Journal of Anhui Normal University(Natural Science);2002-03
3 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
4 Jia Yongqiang/Department of Physics, Peking University Qin Guogang/CCAST (World Laboratory), Beijing and Department of Physics, Peking University;Study of g=2.0055 ESR Spectrum in a-Si from Calculations of Hyperfine Splittings[J];Chinese Journal of Semiconductors;1989-06
5 Han Shenghao/Department of Physics, Shandong University, JinanDai Guocai/Department of Physics, Shandong University, Jinan;Study of Electronic Structure of a-Si by EHT Method[J];Chinese Journal of Semiconductors;1989-08
6 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
7 Chu Tianshu;Zhang Ruiqin and Dai Guocai (Institute of Optoelectronic Materials and Devices, Shandong University,Ji'nan 250100)Received 9 June 1994, revised manuscript received 1 November 1994;Theoretical Study of Ionic Silicon Clusters[J];CHINESE JOURNAL OF SEMICONDUCTORS;1995-11
8 Jiang Deling Chen Zhiwen;QUANTUM CHEMICAL CALCULATIONS FOR THE EQUILIBRIUM GEOMETRIC CONFIGURATION OF N, N'-DINITROMETHYLENE-DIAMINE MOLECULES (UTILIZING CNDO/Ⅱ), ON THE RELATIONSHIP BETWEEN THERMAL STABILITY AND ITS MOLECU LAR STRUCTURE[J];Acta Armamentarii;1986-02
9 Jiang Delin Liu Ziru Wu Chengyun;ON THE MECHANISM OF THERMAL DECOMPOSITION OF N, N'-DINITROMETHYLENEDIAMINE[J];Acta Armamentarii;1987-01
10 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
【Co-references】
Chinese Journal Full-text Database 9 Hits
1 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
2 Huang Chunhui Li BiaoguoYang Qinchuan Tian Shujian Hsu Kwanghsien Department of Chemistry;Studies on Rare Earth Complexes of Quaternary Ammonium Salt(1)——The synthesis and structural determination of tetrabutyl ammonium hexanitrato neodymate[J];Acta Scicentiarum Naturalum Universitis Pekinesis;1984-05
3 ZHANG CHUNPING ZHANG GUANYIA AND WANG CHUN (Department of Physics, Nankai University, Tianjin) (Received 12 May 1984; revised 12 October 1984);The description of optical and spectral properties of inhomogenous media consisted of ultrafine silver praticles-transparent media with aid of the theory of effective Lorentz oscillator[J];Acta Optica Sinica;1985-04
4 Huang Jianquan Lu Shaofang Shang Maoyu Lin Xiant Huang Mingdong Lin Yuhui Wu Dinming Zhuang HonghuHuang Jinling and Lu Jiaxi( Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, China) Department of Chemistry, Fuzhou University, Fuzhou, Fujian);REACTIVITY OF THE TRINUCLEAR Mo-S CLUSTER Mo_3S_4[S_2P(OEt)_2]_4(H_2O) AND AN INTERESTING "PSEUDO-ARO-MATICITY" OF THE Mo_3(μ-S)_3 STRUCTURAL UNIT[J];Chinese Journal of Structural Chemistry;1987-04
5 Wu Yicheng Jiang Aidong Lu Shaofang Chen Chuangtian Shen Yusheng (Fujian Institute of Research on Struture of Matter,Academia Sinica,Fuzhou);Crystal Growth and Struture of Li_2O·3B_2O_3[J];Journal of Synthetic Crystals;1990-01
6 LU SHAO-FANG HO MEI-TUN HUANg JIN-LING (Fujian Institute of Research on the Structure of Matter, Academia Sinica);CRYSTAL STRUCTURE OF THE LOW TEMPERATURE FORM OF BARIUM BARATE Ba_3(B_3O_6)_2[J];Acta Physica Sinica;1982-07
7 YANG YAN-YONG ZHANG GUANG-YIN (Department of Physics, Nankai University, Tianjin) WU BO-CHANG (Fujian Institute of the Structure of Matter, Academia sinica Fuzhou);THE INFRARED REFLECTION SPECTRA OF THE CRYSTALS OF BARIUM MATEBORATE IN THE LOW TEMPRETURE PHASE[J];Acta Physica Sinica;1987-03
8 Jin Tianzhu, Wu Ming, Wong Shipu, Wu Jinguang and Xu Guangxian (K.H.Hsu) (Peking University);VARIATION OF DISTRIBUTION RATIO AND M-N, M-O FREQUENCIES IN THE FAR-INFRARED WITH ATOMIC NUMBERS DURING THE EXTRACTION OF FIFTEEN RARE EARTH COMPLEXES WITH QUARTERNARY AMMONIUM SALTS[J];Journal of The Chinese Rare Earth Society;1983-02
9 Ren Jingqing Huang Chunhui Li Biaoguo and Xu Guangxian (Peking University);ELECTRONIC STRUCTURE AND CHEMICAL BONDING OF LANTHANIDE COMPOUNDS——HEXANITRATONEODYMATE(Ⅲ) ANION Nd(NO_3)_6~(3-)[J];Journal of The Chinese Rare Earth Society;1985-01
【Secondary References】
Chinese Journal Full-text Database 3 Hits
1 Kong Xian-Ling Hong Hai-Ping Chen Zhi-Da Tang Ding-Yuan(Fujian Institute of Research on the Structure of Matter,Chinese Academyof Sciences; State Key Laboratory of Structural Chemistry,Fuzhou,350002);Study on the Infrared Spectrum and the Chemical Bonding of the Crystalline Lithium Triborate[J];Chinese Journal of Structural Chemistry;1993-06
2 Huang Jian-Quan; Huang Jin-Ling (Department of Chemistry, Fuzhou Universijy, Fuzhou, Fujian 350002) Lu Shao-Fang; Zhuang Hong-Hui; Lin Xian-Ti; Wu Ding-Ming(Fujian Institute of Research on the Structure of Matter, State Key Laboratory of Structural Chemis;Studies on the Synthetic Chemistry of Molybdenum Clusters──(Ⅰ) Some Cluster-forming Rules and the Self-assembly Reactions of Mononuclear Mo Compounds in Mo Cluster Synthesization[J];CHINESE JOURNAL OF STRUCTUNAL CHEMISTRY;1994-06
3 Zhong Wieizhuo; Hong Huicong; Lu Zhiping; Zhao Tiande; Hua Sukun (Shanghai Institute of Ceramics, Chinese Academy of Sciences,Shanghai 201800, China)Tang Dingyuan; Zhao Qinglan (Fujian Institute Research on the structare, Scinese Academy of Sciences,;Growth Unit and Morphology of Lithium Triborate (LBO)[J];JOURNAL OF SYNTHETIC CRYSTALS;1996-02
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