Theoretical studies on the reaction kinetics of methyl crotonate with hydroxyl radical

2018 ◽  
Vol 2 (2) ◽  
pp. 392-402 ◽  
Author(s):  
Xueyao Zhou ◽  
Yitong Zhai ◽  
Lili Ye ◽  
Lidong Zhang
Keyword(s):  
Potential Energy ◽  
Hydroxyl Radical ◽  
Reaction Kinetics ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces ◽  
Kinetics Of

The potential energy surfaces (PES) for the reactions of methyl crotonate (MC) with hydroxyl radical, including H-abstraction and OH-addition, were explored by the QCISD(T)/CBS//M062x/6-311++G(d,p) and CBS-QB3 methods, respectively.

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Photodissociation of (CO)+2: Theoretical studies of ground 2Bu and excited 2Bg potential energy surfaces

1987 ◽  
Vol 87 (1) ◽  
pp. 392-410 ◽  
Author(s):  
John T. Blair ◽  
James C. Weisshaar ◽  
John E. Carpenter ◽  
Frank Weinhold
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces

scholarly journals A kinetic and thermochemical database for organic sulfur and oxygen compounds

2015 ◽  
Vol 17 (20) ◽  
pp. 13625-13639 ◽  
Author(s):  
Caleb A. Class ◽  
Jorge Aguilera-Iparraguirre ◽  
William H. Green
Keyword(s):  
Potential Energy ◽  
Reaction Kinetics ◽  
Potential Energy Surfaces ◽  
Organic Sulfur ◽  
Energy Surfaces

Potential energy surfaces and reaction kinetics were calculated for reactions involving sulfur and oxygen, which are potentially relevant in combustion and desulfurization chemistry.

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