THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C_(60)

THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C_(60)

下载PDF

导出

摘要 The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendicular to C_(60)'S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_(60) obviously display characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method is used in calculation for the electronic structure of the fullerene C_(60). The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendicular to C_(60)'S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_(60) obviously display characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method is used in calculation for the electronic structure of the fullerene C_(60).

作者 Ji Min YAN Xue Qi YI Institute of Chemistry. Academia Sinica, Beijing 100080 Graduate School Academia Sinica, Beijing 100039

出处《Chinese Chemical Letters》 SCIE CAS CSCD 1992年第6期445-448,共4页 中国化学快报（英文版）

关键词 THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C HOMO PT

分类号 O6 [理学—化学]

引文网络
相关文献

1Ji Min YAN,Xue Qi YI.VALENCE STATE OF C AtOMS AND σ_t-η_n SEPARABILITY OF MOLECULAR ORBITALS IN THE (BUCKMINSTER)FULLERENE C_(50)[J].Chinese Chemical Letters,1992,3(11):883-886.
2Fu Jiang DING,Liang Fu ZHANG,Guang Nian LI.A NEW REACTIVITY INDEX——PSEUDO ORBITAL INDEX[J].Chinese Chemical Letters,1991,2(12):975-978.
3胡卫兵,张胜民,张曼征.THEORETICAL ANALYSIS OF HYDROGENATION MECHANISM CATALYZED BY Pd-Fe_2O_3/D_(3520)[J].Journal of Wuhan University of Technology(Materials Science),1996,11(4):35-38.
4Fend Shou XIAO (Department of Chemistry,Jilin University,Changchun 130023)Qin XIN Xie Xian GUO (National Laboratory for Catalysis,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023).CHARACTERIZATION OF COBALT SITES IN REDUCED Co-Mo/Al_2O_3 AND Ru-Co-Mo/Al_2O_3 CATALYSTS[J].Chinese Chemical Letters,1991,2(7):581-582.
5ZHANG Yun-Hong,LIU Ju-Zheng,LIANG Ying-Qiu,TANG Ao-Qing.Open metallocene——VIII. Electronic structure of PD_2ML compounds[J].Acta Chimica Sinica English Edition,1989,7(4):333-341.
6唐春梅,曹青松,朱卫华,邓开明.The stability,frontier orbitals,bond character,and static linear polarizability of the fluorinated fullerene H_(20)@C_(80)F_(60)[J].Chinese Physics B,2010,19(3):298-301.
7刘有成,党海山,孔素玲,刘佩琪,孙喜天.CIDNP EFFECT DURING THE FORMATION OF β-STYRYLMAGNESIUM BROMIDE[J].Chinese Science Bulletin,1987,32(3):167-170.
8陈健,黄祖恩,蔡瑞芳.The Synthesis of Palladium(O) Complexes of Buckminsterfullerene[J].Chinese Science Bulletin,1994,39(13):1143-1144.
9Zhan Jun YU,Peng ZHANG,Lin Song LI,De Jun WANG,Wen Sheng GUO,Tie Jin LI(Deprtment of Chemistry,Jilin University,Changchun 130023)(Department of Chemistry,Liaoning Normal University, Dalian 116029).A　COMPARATIVE　STUDY　ON　THE　PHOTOVOLTAIC　PROPERTIES　OF　BUCKMINSTERFULLERENE　（C60）　AND　ITS　ANION　SALT[J].Chinese Chemical Letters,1996,7(4):351-352.
10ZHANG Lin-Na LIU Zhi-Ping HE Ling-Jie CAI Su-Hua JIAN Feng-Ying Fujian Institute of Research on the Structure of Matter,Academia Sinica,Fuzhou.Infrared spectra and normal coordinate analysis of trinuclear μ_3-oxoacetato complexes of chromium and iron[J].Acta Chimica Sinica English Edition,1989,7(3):219-228.

Chinese Chemical Letters

1992年第6期

浏览历史

内容加载中请稍等...

THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C_(60)

相关作者

相关机构

相关主题

浏览历史