Open AccessAb initio study of the mechanism of the reaction ClO + O --> Cl + O2
Author(s) -
S. Naskar,
Gargi Nandi,
Tapas Ghosh
Publication year - 2021
Publication title -
journal of the mexican chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.172
H-Index - 22
ISSN - 2594-0317
DOI - 10.29356/jmcs.v66i1.1628
Subject(s) - chemistry , basis set , dissociation (chemistry) , ab initio , transition state , energetics , computational chemistry , reaction mechanism , bond dissociation energy , potential energy , ab initio quantum chemistry methods , thermodynamics , atomic physics , molecule , physics , density functional theory , catalysis , biochemistry , organic chemistry
. Ab initio investigation on the reaction mechanism of ClO + O --> Cl + O2 reaction has been performed using correlation consistent triple zeta basis set. The geometry and frequency of the reactants, products, minimum energy geometries and transition states are obtained using MP2 method and energetics are obtained at the QCISD(T)//MP2 level of theory. Primarily, a possible reaction mechanism is obtained on the basis on IRC calculations using MP2 level of theory. To obtain true picture of the reaction path, we performed IRC calculations using CASSCF method with a minimal basis set 6-31G**. Some new equilibrium geometries and transition states have been identified at the CASSCF level. Energetics are also obtained at the QCISD(T)//CASSCF method. Possible reaction paths have been discussed, which are new in literature. Heat of reaction is found to be consistent with the experimental data. Bond dissociation energies to various dissociation paths are also reported.