Reaction Mechanism

Ozone and ethene react to form primary ozonide

Movie of dynamics trajectory

Major trajectory

Movie of IRC

IRC of the reaction

Keywords and level of theory for the calculation:

TS optimization:

opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scf=xqc

HP freq calculation:

freq=hpmodes b3lyp/6-31g(d)

IRC calculation (lqa keyword):

irc=(calcfc,maxpoints=300,lqa) b3lyp/6-31g(d)

Dynamics:

progdyn.conf: method b3lyp/6-31g(d), classical 0