The Structures and Stability of HAsS2 Isomers

Hai Tao Yu; Yu Juan Chi; Huan Zhu Guang; Hong Gang Fu; Xu Ri Huang; Ze Sheng Li; Chia Chung Sun

The Structures and Stability of HAsS₂ Isomers

Hai Tao Yu^*, Yu Juan Chi, Huan Zhu Guang, Hong Gang Fu, Xu Ri Huang, Ze Sheng Li, Chia Chung Sun

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

The potential energy surface (PES) of HAsS₂ 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 S₂ 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 El. The comparison of the calculated results with the PESs of HPO₂, HPS₂, HNO₂, HNS₂ and HAsO₂ that are analogs of HAsS₂ is investigated.

Original language	English
Pages (from-to)	1582
Number of pages	1
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	23
Issue number	8
Publication status	Published - Aug 2002
Externally published	Yes

Keywords

HAsS molecule
Isomerization
Kinetic stability
Potential energy surface

Cite this

Yu, H. T., Chi, Y. J., Guang, H. Z., Fu, H. G., Huang, X. R., Li, Z. S., & Sun, C. C. (2002). The Structures and Stability of HAsS₂ Isomers. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 23(8), 1582.

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title = "The Structures and Stability of HAsS2 Isomers",

abstract = "The potential energy surface (PES) of HAsS2 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(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 SH with AsS will lead to the formation of isomer El. The comparison of the calculated results with the PESs of HPO2, HPS2, HNO2, HNS2 and HAsO2 that are analogs of HAsS2 is investigated.",

keywords = "HAsS molecule, Isomerization, Kinetic stability, Potential energy surface",

author = "Yu, {Hai Tao} and Chi, {Yu Juan} and Guang, {Huan Zhu} and Fu, {Hong Gang} and Huang, {Xu Ri} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2002",

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AU - Yu, Hai Tao

AU - Chi, Yu Juan

AU - Guang, Huan Zhu

AU - Fu, Hong Gang

AU - Huang, Xu Ri

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2002/8

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N2 - The potential energy surface (PES) of HAsS2 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(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 SH with AsS will lead to the formation of isomer El. The comparison of the calculated results with the PESs of HPO2, HPS2, HNO2, HNS2 and HAsO2 that are analogs of HAsS2 is investigated.

AB - The potential energy surface (PES) of HAsS2 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(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 SH with AsS will lead to the formation of isomer El. The comparison of the calculated results with the PESs of HPO2, HPS2, HNO2, HNS2 and HAsO2 that are analogs of HAsS2 is investigated.

KW - HAsS molecule

KW - Isomerization

KW - Kinetic stability

KW - Potential energy surface

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JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

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ER -

The Structures and Stability of HAsS₂ Isomers

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