| HAsS2异构体结构与稳定性 |
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| 引用本文： | 于海涛,池玉娟,光焕竹,傅宏刚,黄旭日,李泽生,孙家锺.HAsS2异构体结构与稳定性[J].高等学校化学学报,2002,23(8):1579-1582. |
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| 作者姓名： | 于海涛 池玉娟 光焕竹 傅宏刚 黄旭日 李泽生 孙家锺 |
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| 作者单位： | 1. 黑龙江大学化学化工学院, 哈尔滨 150080;
2. 哈尔滨市101研究所, 哈尔滨 150080;
3. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023 |
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| 基金项目： | 中国科学院资助项目，国家自然科学基金，黑龙江大学校科研和教改项目，20171015,20171016，e00-16，2002，，， |
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| 摘 要： | 在MP2/6-311++G(d,p)和QCISD(t)/6-311++G(3df,2p)(单点)水平下计算得到9个异构体和10个过渡态的HAsS2体系势能面.异构体cis-HSAsS(E1)的能量最低,其次是trans-HSAsS(E2)、具有AsSS三元环的立体HAs(S)S(Cs,E3)和HAs(S)S(C2v,E4)结构的异构体,能量分别比cis-HSAsS高1.46,60.78和93.63kJ/mol.根据体系的势能面,异构体E1,E2,E3和E4具有一定的动力学稳定性.AsH和S2第一步反应产物将会异构化为具有较高动力学稳定性的异构体E3,而SH和AsS第一步反应产物将会异构化为E1.计算结果与HNO2,HNS2,HPO2,HPS2和HAsO2等价电子相同的分子的势能面进行了比较.
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| 关 键 词： | 势能面 HAsS2分子 异构化作用 动力学稳定性 |
| 文章编号： | 0251-0790(2002)08-1579-04 |
| 收稿时间： | 2001-06-18 |
The Structures and Stability of HAsS2 Isomers |
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| YU Hai Tao ,CHI Yu Juan ,GUANG Huan Zhu ,FU Hong Gang ,HUANG Xu Ri ,LI Ze Sheng ,SUN Chia Chung.The Structures and Stability of HAsS2 Isomers[J].Chemical Research In Chinese Universities,2002,23(8):1579-1582. |
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| Authors: | YU Hai Tao CHI Yu Juan GUANG Huan Zhu FU Hong Gang HUANG Xu Ri LI Ze Sheng SUN Chia Chung |
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| Affiliation: | 1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China;
2. The 101 Research Institute of Harbin, Harbin 150080, China;
3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | The potential energy surface (PES) of HAsS 2 system including nine isomers and ten transition states is inverstigated at MP2/6 311++G( d,p ) and QCISD(T)/6 311++G( 3df,2p )(single point) levels. On the PES, cis HSAsS(E1) is found to be thermodynamically and kinetically the most stable isomer followed by trans HSAsS(E2), stereo As S S three membered ring HAs(S)S( C 2v , E3), and HAs(S)S( C s , E4) at 1.46, 60.78, and 93.63 kJ/mol, respectively. Based on the PES, E1, E2, E3 and E4 are kinetically stable isomers, and should be experimentally observable. The products in the first step reaction of HAs with S 2 can isomerize into isomer E3 that has higher kinetic stability. The direct reaction products of SH with AsS will lead to the formation of isomer E1. The comparison of the calculated results with the PESs of HPO 2, HPS 2, HNO 2, HNS 2 and HAsO 2 that are analogs of HAsS 2 is investigated. |
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| Keywords: | Potential energy surface HAsS 2 molecule Isomerization Kinetic stability |
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