Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms

被引：0

作者：

Shi, Gai ^{[1
]}

Song, Jinou ^{[1
]}

Tian, Pengzhen ^{[2
]}

Li, Zhijun ^{[1
]}

机构：

[1] Tianjin Univ, State Key Lab Engines, Tianjin, Peoples R China

[2] Hebei Univ, Coll Math & Informat Sci, Baoding, Peoples R China

来源：

MOLECULAR PHYSICS | 2022年 / 120卷 / 03期

基金：

中国国家自然科学基金;

关键词：

1; 2-Ethanediol; Triplet oxygen atom; hydrogen atom; rate coefficient; TRANSITION-STATE THEORY; THERMODYNAMIC FUNCTIONS; THERMAL-DECOMPOSITION; INTERNAL-ROTATION; ORGANIC-COMPOUNDS; RATE-CONSTANT; KINETIC DATA; SOOT; THERMOCHEMISTRY; CHEMISTRY;

D O I：

10.1080/00268976.2021.1989069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An direct kinetics study of the (CH2OH)(2) + O(P-3) and (CH2OH)(2) + H reactions was performed over the temperature range of 300-1500 K. The geometries of all stationary points were optimised at the M06-2X/cc-pVQZ level of theory. The electronic energies were refined by CCSD(T)/CBS and QCISD(T)/cc-pVTZ methods. The rate coefficients were calculated using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction. The results showed that the channels of hydrogen abstraction from the CH2 group were most kinetically favourable at the temperature less than 1300 K and have positive temperature dependence. The OH-transfer channels were ignorable.

引用

页数：6

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