Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (1): 49-54. Previous Articles     Next Articles

Original Articles

HAsO~2异构体结构、相对稳定性与体系势能面

于海涛;池玉娟;傅宏刚;黄旭日;李泽生;孙家钟   

  1. 黑龙江大学化学化工学院;吉林大学理论化学研究所;吉林大学理论化学计算国家重点实验室
  • 出版日期:2002-01-15 发布日期:2002-01-15

The structures, relative stability, and potential energy surface of HAsO~2 isomers

YU HAITAO;CHI YUJUAN;FU HONGGANG;HUANG XURI;LI ZESHENG;SUN JIAZHONG   

  • Online:2002-01-15 Published:2002-01-15

The potential energy surface (PES) of HAsO~2 system including nine isomers and ten transition states is predicated at MP2/6-311+ +G(d, p) and QCISD(T)/6-311+ +G(3df, 2p) (single-point) levels of theory. On the PES, cis-HOAsO(E1) is found to be thermodynamically the most stable isomer followed by trans-HOAsO(E2) and HAsO(O)(C~2~V, E3) at 13.15 and 192.74 kJ/mol. Based on the PES, E1, E3, cis-HOOAs(E6) and trans-HOOAs(E5) are thermodynamically and kinetically stable isomers, and should be experimentally observable. The products in the first-step reaction of HAs with O~2 can isomerize into isomer E3 that has higher thermodynamical stability. The reaction of OH with AsO will directly 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(analogs of HAsO~2) is also made.

Key words: POTENTIAL ENERGY SURFACES, ISOMERIZATION, DYNAMICS, STABILITY, TRANSITION STATE THEORY, ARSENOUS ACID

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