Articles

Density Functional Theory Study on the Reaction Mechanism of CH3 Radical and H2 Molecule

  • LI Rui;LIU Xiangyu;GUO Yuhua;JI Yongqiang
Expand
  • College of Chemistry and Chemical Engineering of Ningxia University, Graduate School of Ningxia University, Yinchuan 750021, China

Received date: 2012-05-03

  Revised date: 2012-07-20

  Online published: 2012-10-18

Abstract

Density functional theory is used to study the CH3+H2 reaction mechanism, based on the group level of the B3LYP/6-31G*, 6-311G**, 6-311++G**, and cc-pvtz, the CH3+H2→CH4+H reaction, including reaction intermediates, transition states, and product geometries, are optimized in order to calculate the energy, at the same time the vibration analysis is carried out. The results show that the selection of the basis set does not affect stationary points geometries; the barrier 39.61kJ/mol calculated at the 6-31G* level is consistent with the 39.41kJ/mol of experimental value; there is a j vibration mode guiding reaction process on the reaction pathway, the vibration interval is in the range of -0.57 to 0.60 amu1/2Bohr.

Cite this article

LI Rui;LIU Xiangyu;GUO Yuhua;JI Yongqiang . Density Functional Theory Study on the Reaction Mechanism of CH3 Radical and H2 Molecule[J]. Science & Technology Review, 2012 , 30(30) : 25 -28 . DOI: 10.3981/j.issn.1000-7857.2012.30.002

Outlines

/