高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (8): 1579.

• 研究论文 • 上一篇    下一篇

HAsS2异构体结构与稳定性

于海涛1,3, 池玉娟1, 光焕竹1,2, 傅宏刚1,3, 黄旭日3, 李泽生3, 孙家锺3   

  1. 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
  • 收稿日期:2001-06-18 出版日期:2002-08-24 发布日期:2002-08-24
  • 通讯作者: fuhg@hlju.edu.cn
  • 作者简介:于海涛(1971年出生),男,博士研究生,讲师,从事电化学、功能材料及量子化学研究.E-mail:fuhg@hlju.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:2017101520171016);黑龙江省自然科学基金(e00-16);黑龙江大学杰出青年科学基金(2002)资助

The Structures and Stability of HAsS2 Isomers

YU Hai-Tao1,3, CHI Yu-Juan1, GUANG Huan-Zhu1,2, FU Hong-Gang1,3, HUANG Xu-Ri3, LI Ze-Sheng3, SUN Chia-Chung3   

  1. 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
  • Received:2001-06-18 Online:2002-08-24 Published:2002-08-24

PDF (PC)

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.

关键词: 势能面, HAsS2分子, 异构化作用, 动力学稳定性

Abstract: The potential energy surface (PES) of HAsS2 system including nine isomers and ten transition states is inverstigated at MP2/6311++G (d, p) and QCISD(T)/6311++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 Sthree membered ring HAs(S)S (C2v, E3), and HAs(S)S (Cs, 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 S2 can isomerize into isomer E3 that has higher kinetic stability. The direct reaction products of SHwith AsSwill lead to the formation of isomer E1. The comparison of the calculated results with the PESs of HPO2, HPS2, HNO2, HNS2 and HAsO2 that are analogs of HAsS2 is investigated.

Key words: Potential energy surface, HAsS2 molecule, Isomerization, Kinetic stability

中图分类号: 

TrendMD: