The Structures and Stability of HAsS2 Isomers

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (8): 1579.

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The Structures and Stability of HAsS₂ Isomers

YU Hai-Tao^1,3, CHI Yu-Juan¹, GUANG Huan-Zhu^1,2, FU Hong-Gang^1,3, HUANG Xu-Ri³, LI Ze-Sheng³, SUN Chia-Chung³

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

Abstract

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 (C_2v, 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

CLC Number:

O641.12

TrendMD:

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]. Chem. J. Chinese Universities, 2002, 23(8): 1579.

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The Structures and Stability of HAsS₂ Isomers

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