Ab initio calculations on Fe2S2Cl42-

作     者：JIANG Yuan-Sheng LI Xiao-Tian ZHANG Ming-Yu YU Wei-Zhou Institute of Theoretical Chemistry,Jilin University,Changchun JIANG Yuan-Sheng LI Xiao-Tian ZHANG Ming-Yu YU Wei-Zhou Institute of Theoretical Chemistry,Jilin University,Changchun

出 版 物：《Acta Chimica Sinica(English Edition)》 (化学学报(英文版))

年 卷 期：1987年第4期

页      面：345-348页

学科分类：07[理学] 0703[理学-化学] 

主　　题：CI Fe Ab initio calculations on Fe2S2Cl4 Cl 

摘      要：Complexes Fe2S2（SH）42- and Fe2S2Cl42-,which are model of the active sites of 2-Fe fer-rodoxin proteins,have been studied a great deal in the past decade for the interests in elucidat-ing the mechanism of electron transport upon reduction and *** chemicaldescriptions for these molecules were obtained from semiempirical calculations notably,byEHMO and SCF-Xα-SW *** gave similar patterns of energy levels in which