Fig 5 . Energetic of the reaction between CI and
HNO3 in water cluster.
The different sets of products can be formed for the reaction between CI
and HNO3. The formation of PROD-1 is exergonic
while the formation of PROD-2 is endergonic. The attainment of
these two products is sourced from same intermediate INT which
is at the -47.0 kcal/mol in the energy profile diagram. ThisINT is attained via a transition state (TS1 ) with a
barrier of 11.42 kcal/mol. The INT then forms two products
(PROD-1 and PROD-2 ) via two transition states
(TS2 and TS3 ). TS3 lies very high in energy
and thus the formation of PROD-2 is less likely. Third productPROD-3 is obtained by proton abstraction of CI from nitric acid
via a transition state TS4 . The energy barrier for the
formation of PROD-3 is only 6.96 kcal/mol and the formation ofPROD-3 is slightly endergonic (1.99 kcal/mol). From the energy
barrier values, it is evident that proton abstraction from nitric acid
will be easiest having highest rate constant values which is in
agreement with previous theoretical calculations in gaseous
phase.11