REACTION COORDINATE OF HYDROXIDE RADICALS RECOMBINATION

MNDO semiempirical method was used for the hydroxoradicals recombinati on reaction hypersurface calculation, the distance between the reagent s being varied in the 0,8-3,2 Angstrom range and the attack angle in t he 0-180 degrees range. It was determined that the reaction proceeds w ithout any potential barrier. in the time scale of 8-120 femtoseconds the twofold oscillation of the kinetic (25 kJ/mol) and potential (-159 ,93 kJ/mol) energies of colliding particles was detected in reaction c omplex during one collision.