A local spin study for magnetic model complex HHeH

作     者：WEI Jichong JU Guanzhi YOU Xiaozeng 

作者机构：State Key Laboratory of Coordination ChemistryInstitute of Coordination ChemistryNanjing UniversityNanjing 210093China Key Laboratory of Mesoscopic Chemistry of MOENanjing UniversityNanjing 210093China State Key Laboratory of Theoretical and Computational ChemistryJilin UniversityChangchun 130023China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2005年第48卷第1期

页      面：11-17页

核心收录：

学科分类：07[理学] 08[工学] 0703[理学-化学] 

基　　金：Major State Bas ic Research Development Program of Sic.and Tech.Mhinistry(Gant No.G 200077500) Major Project of Resesrch of NSFC(Grcnt No.90101028) 

主　　题：local spin magnetic model complex magnetic coupling constants Van der Waals complex L wdin Projector 

摘      要：Davidson and Clark’s equations for calculating the local spin of molecules were rewritten and simplified as matrices algebra. By applying our program, we calculated the local spin of O2 and NO molecules and obtained almost the same results as those by Davidson and Clark’s method. The local spin and the magnetic coupling constant J of the simple Van der Waals complex HHeH were calculated as well to investigate the relationship between the geometric structures and magnetic values.