| NH_2基态和激发态的SAC－CI和量子拓扑方法研究 |
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| 引用本文： | 郑世钧,蔡新华,宋天乐,孟令鹏,中迁博,波田雅彦.NH_2基态和激发态的SAC－CI和量子拓扑方法研究[J].高等学校化学学报,1995(6). |
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| 作者姓名： | 郑世钧 蔡新华 宋天乐 孟令鹏 中迁博 波田雅彦 |
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| 作者单位： | 河北师范学院化学系，京都大学工程学院 |
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| 摘 要： | ＮＨ_２基态和激发态的ＳＡＣ－ＣＩ和量子拓扑方法研究郑世钧，蔡新华，宋天乐，孟令鹏，中迁博，波田雅彦（河北师范学院化学系，石家庄，０５００９１）（京都大学工程学院京都，日本）关键词ＳＡＣ－ＣＩ方法，激发态，电子密度，拓扑分析用量子拓扑学方法研究激发态...
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| 关 键 词： | SAC－CI方法，激发态，电子密度，拓扑分析 |
Studies on the Ground and Excited States of NH_2 by SAC-CI and Topological Method |
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| ZHENG Shi-Jun,CAI Xin-Hua,SONG Tian-Le,MENG Ling-Peng.Studies on the Ground and Excited States of NH_2 by SAC-CI and Topological Method[J].Chemical Research In Chinese Universities,1995(6). |
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| Authors: | ZHENG Shi-Jun CAI Xin-Hua SONG Tian-Le MENG Ling-Peng |
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| Abstract: | The ground state(2B1)and excited states (2A1,2B2) of NH2 were investigated by SAC-CI method. The potential surface of the second excited state (2B2) and the equilibrium geometry of tl1is state were obtained.The topological properties of density super-surface of the states were discussed,from which the bond angle increasing and decreasing as the excitation form ground state to excited states (2A1, 2B2) were discussed also. Having a type bond structure,the dissociation of the equilibrium geometry of (2B2) state should be as the way of separation of H_2 and N. |
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| Keywords: | SAC-CI method Excited states Electronic density Topological analysis |
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