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| Ar-S2(B3Σu-→X3Σg-)体系跃迁偶极矩的从头计算 | |
| 引用本文： | 盖志强,于俊华,闫冰,于欣,李瑞,潘守甫,冯伟,陈德应.Ar-S2(B3Σu-→X3Σg-)体系跃迁偶极矩的从头计算[J].高等学校化学学报,2010,31(7):1442-1445. |
| 作者姓名： | 盖志强 于俊华 闫冰 于欣 李瑞 潘守甫 冯伟 陈德应 |
| 作者单位： | 1. 哈尔滨工业大学可调谐激光技术国家重点实验室, 哈尔滨 150080; 2. 吉林大学原子与分子物理研究所, 长春 130012 |
| 基金项目： | 国家自然科学基金(批准号: 10604022)和黑龙江省科技攻关计划项目(批准号: GC03A115)资助. |
| 摘 要： | 采用多参考组态相互作用方法计算了Ar-S2团簇, 得到了Ar-S2(X3Σg-)与Ar-S2(B3Σu-)的势能曲面; 计算并讨论了Ar原子与S2分子的相对位置R与S2(B3Σu-→X3Σg-)跃迁矩变化的关系; 分析了Ar对S2分子轨道的压缩和诱导偶极矩随R的变化, 以及其在高压脉冲快放电激励S2分子激光器实验中对实现S2分子发光的影响. |
| 关 键 词： | S2-Ar团簇体系 跃迁偶极矩 多参考组态相互作用 |
| 收稿时间： | 2009-11-20 |
Ab Initio Calculation of Transition Moment in Ar-S2(B3Σu-→X3Σg-) Complex |
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| GAI Zhi-Qiang,YU Jun-Hua,YAN Bing,YU Xin,LI Rui,PAN Shou-Fu,FENG We,....Ab Initio Calculation of Transition Moment in Ar-S2(B3Σu-→X3Σg-) Complex[J].Chemical Research In Chinese Universities,2010,31(7):1442-1445. | |
| Authors: | GAI Zhi-Qiang YU Jun-Hua YAN Bing YU Xin LI Rui PAN Shou-Fu FENG We |
| Institution: | 1. National Key Laboratory of Science and Technology on Tunable Laser, Harbin Institute of Technology, Harbin 150080, China; 2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
| Abstract: | The Ar-S2 complex was investigated by the highly correlated multi-reference configuration interaction method. The potential energy curves for Ar-S2(X3Σg-) and Ar-S2(B3Σu-) were obtained. The transition moments of S2(B3Σu-→X3Σg-) dependence of the relative position of Ar atom and S2 molecule was calculated. The molecular orbitals collapse of S2 by the Ar atom was analyzed. Effect of the Ar atom on the S2 molecular radiation which pumped by high voltage fast discharge was further discussed. |
| Keywords: | Ar-S2 complex Transition dipole moment Multi-reference configuration interaction |
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