Studies on intermolecular electron transfer using electrostatic potential approach I: Theoretical background and method

Acta Chimica Sinica ›› 1992, Vol. 50 ›› Issue (5): 439-443. Previous Articles Next Articles

Original Articles

静电势方法研究分子间的电子转移 I: 理论背景与方法

曹轩;廖沐真;顾宪章;李林峰;吴国是

清华大学化学系

发布日期:1992-05-15

Studies on intermolecular electron transfer using electrostatic potential approach I: Theoretical background and method

CAO XUAN;LIAO MUZHEN;GU XIANZHANG;LI LINFENG;WU GUOSHI

Published:1992-05-15

Abstract

Intermol. electron transfer, which plays a key role in photoelec. conversion processes, is considered as an electronic intermol. barrier penetration process. An electrostatic potential approach scheme is developed to determine basic characteristics of intermol. barrier on the basis of SCF-MO wave functions. Various kinetic parameters such as electronic penetration probability and relaxation time of penetration can be predicted by the theor. calculation followed. Math. formulas and theor. models are presented in detail.-

Key words: THEORIES, AB INITIO CALCULATION, POTENTIAL BARRIER, ELECTROSTATIC POTENTIAL, PHOTOELECTRICAL CONVERSION, KINETICS PARAMETER

CLC Number:

Cite this article

CAO XUAN;LIAO MUZHEN;GU XIANZHANG;LI LINFENG;WU GUOSHI. Studies on intermolecular electron transfer using electrostatic potential approach I: Theoretical background and method[J]. Acta Chimica Sinica, 1992, 50(5): 439-443.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	XU Xiao-Juan^1,2, XIAO He-Ming*^,1, GONG Xue-Dong, JU Xue-Hai. Computational Studies on the Nitration of Adamantane with NO₂ [J]. Acta Chimica Sinica, 2006, 64(4): 306-312.
[2]	ZHENG Can-Hui; ZHOU You-Jun*; ZHU Ju; CHEN Jun; LI Yao-Wu; SHENG Chun-Quan; SONG Yun-Long; JIANG Qing-Feng; LÜ Jia-Guo. Comparison between the Active Sites of Bcl-2 and Bcl-xL Proteins and Their Substrate Binding Selection [J]. Acta Chimica Sinica, 2006, 64(22): 2215-2220.
[3]	LIU Feng-Ling, TAO Jing-Cong, YU Shu-Yuan, WANG Hai-Yan. Theoretical Studies on the Structure and Rearrangement Reaction of F₂C≡CLiBr [J]. Acta Chimica Sinica, 2004, 62(7): 729-732.
[4]	ZOU Jian-Wei, ZHANG Bing, HU Gui-Xiang, SHANG Zhi-Cai, YU Qing-Sen. QSPR Studies on the Physicochemical Properties of Polycyclic Aromatic Hydrocarbons--The Application of Theoretical Descriptors Derived from Electrostatic Potentials on Molecular Surface [J]. Acta Chimica Sinica, 2004, 62(3): 241-246.
[5]	MA Guo-Zheng, YU Qing-Seng, ZOU Jian-Wei, ZHENG Ke-Wen, ZHANG Bing, WANG Yan-Hua. A Quantum Chemical Study of Cation-π Interaction of Lithium Cation-Aromatic Systems [J]. Acta Chimica Sinica, 2004, 62(19): 1871-1876.
[6]	LIU Shi-Xi, YUE Bin, TAN De-Jun, ZHAO Dong, XU Jing-Yu, JIN Song-Lin, FAN Kang-Nian, HE He-Yong. A DFT Study of the Electronic Structures and Chemical Properties of Hexaoxoanions, M₆O₁₉^n- (M=Mo, W, n=2; M=Nb, Ta, n=8) [J]. Acta Chimica Sinica, 2004, 62(17): 1579-1584.
[7]	Li Yimin;Li Haiyang;Sun Qiao;Wang Dianxun. Photoelectron Spectroscopic (PE) Spectra of PAN and PPN Molecules [J]. Acta Chimica Sinica, 2003, 61(9): 1492-1495.
[8]	Wang Yuwen;Li Quansong;Chen Xuebo;Fang Weihai. Photodissociation Reaction of Phosgene-First Theoretical Evidence for the Asynchronously Concerted Three-body Decay [J]. Acta Chimica Sinica, 2003, 61(9): 1343-1345.
[9]	Li Laicai;Tian Anmin;Xu Minghou. Theoretical Study on the Reaction Mechanism of CH_2CH(~2A~＇) Radicals with Ozone [J]. Acta Chimica Sinica, 2003, 61(8): 1256-1260.
[10]	Li Xiaoyan;Meng Lingpeng;Zheng Shijun;Wang Dianxun. Studies on Derivatives of Benzothiazole by HeI Photoelectron Spectroscopy [J]. Acta Chimica Sinica, 2003, 61(4): 495-498.
[11]	Cheng Hong;Feng Jikang;Ren Aimin;Liu Jianjun. Theoretical Study of the Structure, Spectra and Nonlinear Optical Susceptibility of C_(72) [J]. Acta Chimica Sinica, 2003, 61(4): 541-546.
[12]	Liu Yingchun;Ma Jianfang;Kan Yuhe;Yang Jin;Liu Jingfu;Hu Ninghai;Jia Hengqing. Syntheses, Crystal Structures and Quantum Chemistry Study of the Rare Earth Complexes with the Benzimidazole Derivative Ligand [J]. Acta Chimica Sinica, 2003, 61(4): 591-596.
[13]	Yang Guanghui;Zhang Xiang;Zhang Hongxing;Han Keli;Sun Jiachong. Study of Reaction Pathway and Kinetics of Cl Atom with HCOOH [J]. Acta Chimica Sinica, 2003, 61(4): 499-504.
[14]	Pu Xuemei;Zheng Wenxu;Wang Weizhou;Tian Anmin. Quantum Chemical Study on Intermolecular Interaction for Dimers of Hydroxydiimide [J]. Acta Chimica Sinica, 2003, 61(3): 325-330.
[15]	Ding FuJiang. Eliminating the Coupling Term in KSM Energy Decomposition Analysis of Molecular Interactions [J]. Acta Chimica Sinica, 2003, 61(2): 156-160.

静电势方法研究分子间的电子转移 I: 理论背景与方法

Studies on intermolecular electron transfer using electrostatic potential approach I: Theoretical background and method

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments