Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals

被引：0
|
作者：
Yang, Junhui [1 ]
Li, Chong [2 ,3 ]
Zhang, Jida [1 ]
Li, Sheng [2 ]
Sun, Rongfeng [2 ]
Shang, Yanlei [2 ,3 ]
机构：
[1] China Coal Underground Engn Intelligent Res Inst C, Tianjin 300000, Peoples R China
[2] Qilu Univ Technol, Energy Res Inst, Shandong Acad Sci, Jinan 250014, Shandong, Peoples R China
[3] Southwest Jiaotong Univ, Sch Mat Sci & Engn, Chengdu 610031, Sichuan, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2025年 / 868卷
关键词：
CH3NO subset; Potential energy surface; MS-CVT/SCT; RRKM/ME; Rate constants; GAS REACTIONS; THERMOCHEMISTRY; CHEMISTRY; ENERGIES;
D O I：
10.1016/j.cplett.2025.141988
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：
Current work presents a theoretical investigation on the reaction kinetics of CH3NO and H/CH3 radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CH3NO + H/CH3. Besides the major bimolecular products CH3 and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.
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页数：7
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