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

^*Corresponding author for this work

University of Utah
KU Leuven
Vietnam National University, Hanoi

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

38 Citations (Scopus)

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.

Original language	English
Pages (from-to)	94-99
Number of pages	6
Journal	Chemical Physics Letters
Volume	388
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.03.005
Publication status	Published - 11 Apr 2004
Externally published	Yes

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10.1016/j.cplett.2004.03.005

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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.",

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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

M3 - Article

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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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