Theoretical study on the reaction of nitric oxide with 2-hydroxyethyl radical. (16th February 2021)

• Record Type: Journal Article
• Authors: Wang, Xiaowen; Song, Jinou; Meng, Zhongwei; Lv, Gang; Li, Xiangrong; Wu, Han
• Is Part Of: Molecular physics. Volume 119:Number 4(2021)
• Publication Date: 2021-02-16
• Subjects: 2-hydroxyethyl radical (CH2CH2OH) -- nitric oxide (NO) -- chemical kinetics -- RRKM – CVT -- rate coefficient; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1811906
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : The reaction kinetics of nitric oxide (NO) with 2-hydroxyethyl radical (CH2CH2OH) radical was investigated over a wide temperature range of 200–1300 K and a pressure range of 1.0 × 10 −4 –1.0 × 10 2 bar. Eight reactions channels were explored at G4 and CCSD(T)/cc-pVTZ // B3LYP/6–311++G(d, p) levels of theory, which consist of the same first step involving the formation of a adduct IM1 (ONCH2CH2OH) barrierlessly in the entrance channel. The channel producing P1 (CH2O and CH2NOH) were confirmed to be the most favourable over the calculated temperature range. RRKM – CVT method with Eckart tunnelling correction was employed to calculate the temperature-, pressure-dependent rate coefficients and yield of the most favourable reaction channels. The computed total rate coefficients agreed well with the available literature results. The individual and total rate coefficients showed negative temperature dependences. The reaction forming IM1 was dominated at low temperature and high-pressure conditions with a yield above 0.9 at the temperature less than 350 K and the pressure greater than 3 bar; while the channel producing P1 was dominated at high temperature and low pressure with a yield above 0.9 at the temperature higher than 1100 K and the pressure lower than 10 −2 bar. GRAPHICAL ABSTRACT: