A real space ab initio molecular dynamics method reinforced by the double grid technique has been applied to the simulations of the reactions of OH radical/OH anion with formaldehyde to .examine their reactivities and also to test the efficiency of the method. The simulation revealed that the H-abstraction reaction by the OH radical takes place without potential energy barriers .within the level of generalized gradient approximation (GGA). The heat of the reaction computed by a gradient-corrected functional is 33.3 kcal/mol, which is in good agreement with the experimental value of 33.2 kcal/mol. The molecular dynamics of the formation of tetrahedral complex [HCHO-OH] in the ionic process has also been found. The optimized structure of the complex was compared with those obtained by MP2 and BLYP calculations by Gaussian 98, which showed excellent agreement.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry