Browsing by Subject ab initio

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  • Authors: Nguyen, Thuy Trang; Hoang, Duc Anh; Hoang, Nam Nhat (2011)

  • We report the ab initio calculation of electronic structure of Eu-doped CaO. The obtained results appeared in a very good agreement with experimental data and predicted the existence of a ferromagnetic state for one doped compound. The light doping could induce the electron trapping property and the heavy doping the half-metallic ferromagnetic state.

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  • 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....

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 1 to 2 of 2
  • 70.pdf.jpg
  • Article


  • Authors: Nguyen, Thuy Trang; Hoang, Duc Anh; Hoang, Nam Nhat (2011)

  • We report the ab initio calculation of electronic structure of Eu-doped CaO. The obtained results appeared in a very good agreement with experimental data and predicted the existence of a ferromagnetic state for one doped compound. The light doping could induce the electron trapping property and the heavy doping the half-metallic ferromagnetic state.

  • 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....