| RN3解离反应中交叉点构型及电子密度拓扑分析 |
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| 引用本文： | 曾艳丽,张雪英,孟令鹏,郑世钧. RN3解离反应中交叉点构型及电子密度拓扑分析[J]. 河北师范大学学报(自然科学版), 2007, 31(6): 775-779 |
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| 作者姓名： | 曾艳丽 张雪英 孟令鹏 郑世钧 |
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| 作者单位： | 河北师范大学,计算量子化学研究所,河北,石家庄,050016 |
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| 基金项目： | 国家自然科学基金 , 河北省自然科学基金 , 河北师范大学校科研和教改项目 |
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| 摘 要： | 采用CASSCF(10,8)/3-21G方法优化了CH3N3,CH3CH2N3,(CH3)2CHN3和(CH3)3CN3单重态和三重态解离过程中交叉点的几何构型.4个反应中的交叉点的几何构型参数比较接近.采用电子密度拓扑分析方法计算了交叉点的电子密度拓扑性质.研究发现:交叉点在单重态和三重态途径上N(2)-N(3)键的特性变化较大,在三重态反应途径上N(2)-N(3)键更容易断裂.
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| 关 键 词： | 交叉点 CASSCF 电子密度拓扑分析 |
| 文章编号： | 1000-5854（2007）06-0775-05 |
| 修稿时间： | 2007-01-05 |
Topological Properties of the Intersystem Crossing Points for RN3 Dissociations |
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| ZENG Yan-li,ZHANG Xue-ying,MENG Ling-peng,ZHENG Shi-jun. Topological Properties of the Intersystem Crossing Points for RN3 Dissociations[J]. Journal of Hebei Normal University, 2007, 31(6): 775-779 |
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| Authors: | ZENG Yan-li ZHANG Xue-ying MENG Ling-peng ZHENG Shi-jun |
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| Affiliation: | Institute of Computational Quantum Chemistry, Hebei Normal University, Hebei Shijiazhuang 050016, China |
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| Abstract: | CASSCF(10,8)/3-21G method has been used to optimize the geometries of intersystem crossing(ISC) points for CH3N3,CH3CH2N3,(CH3)2CHN3 and(CH3)3CN3 singlet state and triplet state dissociations,the main geometry parameters of the four ISC points are close.Topological properties of the electronic density for the four ISC points in their singlet state and triplet state have been calculated,and it has been concluded that N(2)N(3) bond character shows much difference between singlet state and triplet state,thus,N(2)N(3) bond is more easy to break in the triplet state. |
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| Keywords: | intersystem crossing point CASSCF topological properties of the electronic density |
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