Oxygen atom exchange mechanism in reaction of OH radical with AsO

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

Oxygen atom exchange mechanism in reaction of OH radical with AsO

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

^*Corresponding author for this work

Heilongjiang University

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

1 Citation (Scopus)

Abstract

Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6-311++G (3df,3pd) and 6-311++G(d,p) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.

Original language	English
Pages (from-to)	341-344
Number of pages	4
Journal	Chemical Research in Chinese Universities
Volume	18
Issue number	3
Publication status	Published - Aug 2002
Externally published	Yes

Keywords

Density functional theory
HOAsO radical
Oxygen atom exchange

Cite this

Chi, Y. J., Yu, H. T., Fu, H. G., Huang, X. R., Li, Z. S., & Sun, C. C. (2002). Oxygen atom exchange mechanism in reaction of OH radical with AsO. Chemical Research in Chinese Universities, 18(3), 341-344.

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abstract = "Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6-311++G (3df,3pd) and 6-311++G(d,p) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.",

keywords = "Density functional theory, HOAsO radical, Oxygen atom exchange",

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

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T1 - Oxygen atom exchange mechanism in reaction of OH radical with AsO

AU - Chi, Yu Juan

AU - Yu, Hai Tao

AU - Fu, Hong Gang

AU - Huang, Xu Ri

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2002/8

Y1 - 2002/8

N2 - Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6-311++G (3df,3pd) and 6-311++G(d,p) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.

AB - Oxygen atom exchange reaction mechanism in the reaction of OH radicals with AsO was investigated by means of the density functional theory (DFT) with 6-311++G (3df,3pd) and 6-311++G(d,p) basis sets. The calculated results suggest that the reaction between OH and AsO should make the oxygen atoms exchange rapidly because the barrier to isomerization is significantly less than the HO-AsO bond dissociation energy.

KW - Density functional theory

KW - HOAsO radical

KW - Oxygen atom exchange

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M3 - Article

AN - SCOPUS:0036699373

SN - 1005-9040

VL - 18

SP - 341

EP - 344

JO - Chemical Research in Chinese Universities

JF - Chemical Research in Chinese Universities

IS - 3

ER -

Oxygen atom exchange mechanism in reaction of OH radical with AsO

Abstract

Keywords

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