Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals

Hue Minh Thi Nguyen; Shaowen Zhang; Jozef Peeters; Thanh N. Truong; Minh Tho Nguyen

doi:10.1016/j.cplett.2004.03.005

Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals

Hue Minh Thi Nguyen
, Shaowen Zhang
, Jozef Peeters
, Thanh N. Truong^*
, Minh Tho Nguyen

^*此作品的通讯作者

University of Utah
KU Leuven
Vietnam National University, Hanoi

科研成果: 期刊稿件 › 文章 › 同行评审

37 引用（Scopus）

摘要

Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H+HNO→H₂+NO is 0.5 kcal/mol. The reaction path of OH+HNO is: OH+HNO→HNO(OH)-complex→TS→NO(H₂O)- complex→H₂O+NO with no energy barrier relative to OH+HNO entrance channel. Canonical and microcanonical variational transition state theory calculations were carried out for these reactions (200-2500 K) and compared with available experimental kinetic data.

源语言	英语
页（从-至）	94-99
页数	6
期刊	Chemical Physics Letters
卷	388
期	1-3
DOI	https://doi.org/10.1016/j.cplett.2004.03.005
出版状态	已出版 - 11 4月 2004
已对外发布	是

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title = "Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals",

abstract = "Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H+HNO→H2+NO is 0.5 kcal/mol. The reaction path of OH+HNO is: OH+HNO→HNO(OH)-complex→TS→NO(H2O)- complex→H2O+NO with no energy barrier relative to OH+HNO entrance channel. Canonical and microcanonical variational transition state theory calculations were carried out for these reactions (200-2500 K) and compared with available experimental kinetic data.",

author = "Nguyen, \{Hue Minh Thi\} and Shaowen Zhang and Jozef Peeters and Truong, \{Thanh N.\} and Nguyen, \{Minh Tho\}",

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T1 - Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals

AU - Nguyen, Hue Minh Thi

AU - Zhang, Shaowen

AU - Peeters, Jozef

AU - Truong, Thanh N.

AU - Nguyen, Minh Tho

PY - 2004/4/11

Y1 - 2004/4/11

N2 - Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H+HNO→H2+NO is 0.5 kcal/mol. The reaction path of OH+HNO is: OH+HNO→HNO(OH)-complex→TS→NO(H2O)- complex→H2O+NO with no energy barrier relative to OH+HNO entrance channel. Canonical and microcanonical variational transition state theory calculations were carried out for these reactions (200-2500 K) and compared with available experimental kinetic data.

AB - Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H+HNO→H2+NO is 0.5 kcal/mol. The reaction path of OH+HNO is: OH+HNO→HNO(OH)-complex→TS→NO(H2O)- complex→H2O+NO with no energy barrier relative to OH+HNO entrance channel. Canonical and microcanonical variational transition state theory calculations were carried out for these reactions (200-2500 K) and compared with available experimental kinetic data.

UR - https://www.scopus.com/pages/publications/1842473628

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DO - 10.1016/j.cplett.2004.03.005

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AN - SCOPUS:1842473628

SN - 0009-2614

VL - 388

SP - 94

EP - 99

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals

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