Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3 and their roles in the ClO + OClO reaction

R. S. Zhu; Ming-Chang Lin

doi:10.1063/1.1565315

Ab initio studies of ClO_x reactions. VII. Isomers of Cl₂O₃ and their roles in the ClO + OClO reaction

R. S. Zhu, Ming-Chang Lin^*

^*此作品的通信作者

應用化學系

研究成果: Article › 同行評審

16 引文斯高帕斯（Scopus）

摘要

The kinetics and mechanism for the reaction of ClO with OClO were investigated at the G2M(CC2)//B3LYP/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Nine stable isomers of Cl₂O₃ were located and their roles in the ClO+OClO reaction were elucidated. The pressure and temperature dependent rate constants experimentally determined for the association of reaction ClO+OClO→ClOCl(O)O could be reasonably accounted for theoretically. At lower temperatures (200-500 K), the formation of ClOCl(O)O is dominant.

原文	English
頁（從 - 到）	8645-8655
頁數	11
期刊	Journal of Chemical Physics
卷	118
發行號	19
DOIs	https://doi.org/10.1063/1.1565315
出版狀態	Published - 15 5月 2003

存取文件

10.1063/1.1565315

其它文件與鏈接

Link to publication in Scopus

引用此

@article{665416833b044b6d9003d8a65c7f3e7c,

title = "Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3 and their roles in the ClO + OClO reaction",

abstract = "The kinetics and mechanism for the reaction of ClO with OClO were investigated at the G2M(CC2)//B3LYP/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Nine stable isomers of Cl2O3 were located and their roles in the ClO+OClO reaction were elucidated. The pressure and temperature dependent rate constants experimentally determined for the association of reaction ClO+OClO→ClOCl(O)O could be reasonably accounted for theoretically. At lower temperatures (200-500 K), the formation of ClOCl(O)O is dominant.",

author = "Zhu, {R. S.} and Ming-Chang Lin",

year = "2003",

month = may,

day = "15",

doi = "10.1063/1.1565315",

language = "English",

volume = "118",

pages = "8645--8655",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "19",

}

TY - JOUR

T1 - Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3 and their roles in the ClO + OClO reaction

AU - Zhu, R. S.

AU - Lin, Ming-Chang

PY - 2003/5/15

Y1 - 2003/5/15

N2 - The kinetics and mechanism for the reaction of ClO with OClO were investigated at the G2M(CC2)//B3LYP/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Nine stable isomers of Cl2O3 were located and their roles in the ClO+OClO reaction were elucidated. The pressure and temperature dependent rate constants experimentally determined for the association of reaction ClO+OClO→ClOCl(O)O could be reasonably accounted for theoretically. At lower temperatures (200-500 K), the formation of ClOCl(O)O is dominant.

AB - The kinetics and mechanism for the reaction of ClO with OClO were investigated at the G2M(CC2)//B3LYP/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Nine stable isomers of Cl2O3 were located and their roles in the ClO+OClO reaction were elucidated. The pressure and temperature dependent rate constants experimentally determined for the association of reaction ClO+OClO→ClOCl(O)O could be reasonably accounted for theoretically. At lower temperatures (200-500 K), the formation of ClOCl(O)O is dominant.

UR - http://www.scopus.com/inward/record.url?scp=0037507300&partnerID=8YFLogxK

U2 - 10.1063/1.1565315

DO - 10.1063/1.1565315

M3 - Article

AN - SCOPUS:0037507300

SN - 0021-9606

VL - 118

SP - 8645

EP - 8655

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 19

ER -

Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3 and their roles in the ClO + OClO reaction

摘要

存取文件

其它文件與鏈接

指紋

引用此

Ab initio studies of ClO_x reactions. VII. Isomers of Cl₂O₃ and their roles in the ClO + OClO reaction