Browsing by Subject ab initio

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  • Authors: Nguyen, Huu Tho; Nguyen, Xuan Sang (2018)

  • This work studied theoretically in details the mechanism, kinetics and thermochemistry of reactions of methyl radical with methanol. The theoretical study was carried out by ab initio molecular orbital theory based on CCSD(T)/B3LYP/6-311++G(3df,2p) methods in conjunction variational transition state theory (VTST). Calculated results showed that, in the temperature range from 300K to 2000K, and the pressure at 760 Torr, temperature dependent rate constants of the reactions were: CH3 + CH3OH ® CH4 + CH2OH k(T) = 2.146´10-27.T4.64.exp(-33.47[kJ/mol/RT), CH3 + CH3OH ® CH4 + CH3O k(T) = 2.583´10-27.T4.52.exp(-29.56[kJ/mol/RT), CH3 + CH3OH ® H + CH3OCH3 k(T) = 1.025´10-23.T3....

Browsing by Subject ab initio

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 2 to 2 of 2
  • document.pdf.jpg
  • Article


  • Authors: Nguyen, Huu Tho; Nguyen, Xuan Sang (2018)

  • This work studied theoretically in details the mechanism, kinetics and thermochemistry of reactions of methyl radical with methanol. The theoretical study was carried out by ab initio molecular orbital theory based on CCSD(T)/B3LYP/6-311++G(3df,2p) methods in conjunction variational transition state theory (VTST). Calculated results showed that, in the temperature range from 300K to 2000K, and the pressure at 760 Torr, temperature dependent rate constants of the reactions were: CH3 + CH3OH ® CH4 + CH2OH k(T) = 2.146´10-27.T4.64.exp(-33.47[kJ/mol/RT), CH3 + CH3OH ® CH4 + CH3O k(T) = 2.583´10-27.T4.52.exp(-29.56[kJ/mol/RT), CH3 + CH3OH ® H + CH3OCH3 k(T) = 1.025´10-23.T3....