| S2O分子的基态和低激发态的离解及预离解 |
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| 引用本文： | 雷依波,韩慧仙,索兵兵,文振翼.S2O分子的基态和低激发态的离解及预离解[J].西北大学学报,2012(2):245-250. |
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| 作者姓名： | 雷依波 韩慧仙 索兵兵 文振翼 |
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| 作者单位： | 合成与天然功能分子化学教育部重点实验室,西北大学化学与材料科学学院,陕西省物理无机化学重点实验室;西北大学物理学系;西北大学现代物理研究所 |
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| 基金项目： | 国家自然科学基金资助项目(21003100,21033001,21103136,21173166) |
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| 摘 要： | 目的应用GAMESS14]程序和新的多参考态组态相互作用(MRCISD)对S2O分子基态和与基态具有相同对称性及多重度的两个低激发态的离解进行研究。方法采用完全活性空间自洽场(CASSCF),沿着S-S伸缩振动坐标详细地解析基态X珘1A’和两个激发态C珘1A’和珟D1A’的离解以及C珘1A’预离解。结果采用不同的方法,珟D1A’态所获得的离解模式不同。对于非态平均的CASSCF方法,C珘1A’态与珟D1A’态的离解极限都为SO(1Δ)+S(1D)。对于态平均的完全活性空间自洽场(SA-CASSCF)方法,珟D1A’态离解极限与基态X珘1A’相同,均为SO(3Σ-)+S(3P),而C珘1A’态的离解极限为SO(1Δ)+S(1D)。X珘1A’态的离解能在MRCISD水平约为3.10 eV,比热化学值3.45±0.01 eV小0.35±0.01 eV。结论计算的C珘1A’态的预离解极限存在于S-S伸缩振动的26谱带附近,与实验值吻合得很好。
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| 关 键 词： | S2O 离解和预离解 CASSCF MRCISD S-S伸缩振动 |
The dissociation and the predissociation of the ground states and the low-lying excited states for the asymmetric bent S2O |
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| LEI Yi-bo,HAN Hui-xian,SUO Bing-bing,WEN Zhen-yi.The dissociation and the predissociation of the ground states and the low-lying excited states for the asymmetric bent S2O[J].Journal of Northwest University(Natural Science Edition),2012(2):245-250. |
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| Authors: | LEI Yi-bo HAN Hui-xian SUO Bing-bing WEN Zhen-yi |
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| Institution: | 1,3(1.Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education,The College of Chemistry & Materials Science,Shaanxi key Laboratory of Physico-Inorganic Chemistry,Northwest University,Xi′an 710069,China; 2.Physics Department,Northwest University,Xi′an 710069,China; 3.Institute of Modern Physics,Northwest University,Xi′an 710069,China) |
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| Abstract: | Aim To analyze the dissociation and predissociation of the ground state and two low-lying excited states for the asymmetric sent S2O.Methods The complete active space self consistent field(CASSCF) method and multi-reference configuration interaction with single and double electron excitations have been employed to calculate the potentional energy curves(PECS) of three states.Results According to the calculations,the predissociation limit of 1A′ is found to be located in the vicinity of 26 or 25(reckoning in the zero-point energy revision) S-S stretching vibration level.Conclusion The dissociation of three states has been clarified by the CASSCF and MRCISD Methods.The predissociation limit of 1A′ state is in good agreement with the available experimental data. |
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| Keywords: | S2O Dissociation and Predissociation CASSCF MRCISD S-S stretch vibration |
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