| A local spin study for magnetic model complex HHeH |
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| 作者姓名： | WEI Jichong JU Guanzhi & YOU Xiaozeng . State Key Laboratory of Coordination Chemistry Institute of Coordination Chemistry Nanjing University Nanjing China . Key Laboratory of Mesoscopic Chemistry of MOE Nanjing University Nanjing China . State Key Laboratory of Theoretical and Computational Chemistry Jilin University Changchun China |
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| 作者单位： | WEI Jichong1，JU Guanzhi1，2，3 & YOU Xiaozeng1 1. State Key Laboratory of Coordination Chemistry，Institute of Coordination Chemistry，Nanjing University，Nanjing 210093，China; 2. Key Laboratory of Mesoscopic Chemistry of MOE，Nanjing University，Nanjing 210093，China; 3. State Key Laboratory of Theoretical and Computational Chemistry，Jilin University，Changchun 130023，China |
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| 基金项目： | 国家重点基础研究发展计划(973计划)，国家自然科学基金 |
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| 摘 要： | Chemists, physicists and material scientists havegiven great attention to the theoretical studies of mag-netic systems owing to their significance in the fun-damental research areas as well as their potential ap-plications in the field of high technologie…
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A local spin study for magnetic model complex HHeH |
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| WEI Jichong,JU Guanzhi,, & YOU Xiaozeng . State Key Laboratory of Coordination Chemistry,Institute of Coordination Chemistry,Nanjing University,Nanjing ,China, . Key Laboratory of Mesoscopic Chemistry of MOE,Nanjing University,Nanjing ,China, . State Key Laboratory of Theoretical and Computational Chemistry,Jilin University,Changchun ,China.A local spin study for magnetic model complex HHeH[J].Science in China(Chemistry),2005,48(1):11-17. |
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| Authors: | WEI Jichong JU Guanzhi YOU Xiaozeng |
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| Institution: | 1. State Key Laboratory of Coordination Chemistry, Institute of Coordination Chemistry, Nanjing University, Nanjing 210093, China
2. State Key Laboratory of Coordination Chemistry, Institute of Coordination Chemistry, Nanjing University, Nanjing 210093, China;Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, Nanjing 210093, China;State Key Laboratory of Theoretical and |
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| Abstract: | 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 constantJ of the simple Van der Waals complex HHeH were calculated as well to investigate the relationship between the geometric structures
and magnetic values. |
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| Keywords: | local spin magnetic model complex magnetic coupling constants Van der Waals complex L?wdin Projector |
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