The structures, relative stability, and potential energy surface of HAsO2 isomers

Hai Tao Yu; Yu Juan Chi; Hong Gang Fu; Xu Ri Huang; Ze Sheng Li; Jia Zhong Sun

The structures, relative stability, and potential energy surface of HAsO₂ isomers

Hai Tao Yu^*, Yu Juan Chi, Hong Gang Fu, Xu Ri Huang, Ze Sheng Li, Jia Zhong Sun

^*Corresponding author for this work

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

6 Citations (Scopus)

Abstract

The potential energy surface (PES) of HAsO₂ 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_2V, 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 O₂ 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 HPO₂, HPS ₂, HNO₂, HNS₂ (analogs of HAsO₂) is also made.

Original language	English
Pages (from-to)	49-54
Number of pages	6
Journal	Acta Chimica Sinica
Volume	60
Issue number	1
Publication status	Published - Jan 2002
Externally published	Yes

Keywords

HAsO molecule
Isomerization
Kinetic stability
Potential energy surface (PES)

Cite this

Yu, H. T., Chi, Y. J., Fu, H. G., Huang, X. R., Li, Z. S., & Sun, J. Z. (2002). The structures, relative stability, and potential energy surface of HAsO₂ isomers. Acta Chimica Sinica, 60(1), 49-54.

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title = "The structures, relative stability, and potential energy surface of HAsO2 isomers",

abstract = "The potential energy surface (PES) of HAsO2 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)(C2V, 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 O2 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 HPO2, HPS 2, HNO2, HNS2 (analogs of HAsO2) is also made.",

keywords = "HAsO molecule, Isomerization, Kinetic stability, Potential energy surface (PES)",

author = "Yu, {Hai Tao} and Chi, {Yu Juan} and Fu, {Hong Gang} and Huang, {Xu Ri} and Li, {Ze Sheng} and Sun, {Jia Zhong}",

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T1 - The structures, relative stability, and potential energy surface of HAsO2 isomers

AU - Yu, Hai Tao

AU - Chi, Yu Juan

AU - Fu, Hong Gang

AU - Huang, Xu Ri

AU - Li, Ze Sheng

AU - Sun, Jia Zhong

PY - 2002/1

Y1 - 2002/1

N2 - The potential energy surface (PES) of HAsO2 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)(C2V, 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 O2 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 HPO2, HPS 2, HNO2, HNS2 (analogs of HAsO2) is also made.

AB - The potential energy surface (PES) of HAsO2 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)(C2V, 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 O2 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 HPO2, HPS 2, HNO2, HNS2 (analogs of HAsO2) is also made.

KW - HAsO molecule

KW - Isomerization

KW - Kinetic stability

KW - Potential energy surface (PES)

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M3 - Article

AN - SCOPUS:0042871094

SN - 0567-7351

VL - 60

SP - 49

EP - 54

JO - Acta Chimica Sinica

JF - Acta Chimica Sinica

IS - 1

ER -

The structures, relative stability, and potential energy surface of HAsO₂ isomers

Abstract

Keywords

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