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Abstract: Mechanism and kinetics for the reaction of DMSO with O(3P) have been investigated by M06-2X/MG3S, CBS-QB3 and G4MP2 methods. Four possible reaction pathways are identified. Among them, the O(3P) addition to S-atom followed by CH3 elimination is almost exclusive. Four pre-reactive complexes have been located. AIM theory is used to determine the nature of interactions in these complexes. Considering the formation of pre-reactive complex, the rate constant for major pathway is calculated using transition state theory applied to a two-step mechanism. Enthalpies of formation at 298.15K (Δf H°298.15) have been calculated using the composite CBS-QB3, G4MP2 and G3B3 methods. [Copyright &y& Elsevier]

Abstract: The spectroscopic properties of I2–Rg (Rg=He, Ne, Ar) van der Waals complexes have been studied in detail using ab initio MP2 and CCSD(T) methods in conjunction with the correlation consistent quadruple-ζ quality basis sets. The dissociation energy and depth of the potential well have been calculated using potential method and supermolecular approach in order to remove the discrepancy among the existing theoretical and experimental values. Most of the spectroscopic properties are first reported and the rest agree very well with the theoretical and experimental values wherever available. [Copyright &y& Elsevier]

Abstract: Spectroscopy and dissociation of the sulfuryl halides SO2Br2 and SO2I2 have been studied in detail using ab initio MP2 and CCSD(T) methods. The discrepancy among the recent theoretical works for the assignment of harmonic vibrational frequencies of SO2Br2 has been addressed. The possibility of various dissociation channels has been explored considering that the fragmented atoms and molecules can stay in their ground state. Only halide producing channels have been studied from thermodynamic point of view. Interesting pattern has been observed in their dissociation energy spectra for the dissociation channels. Finally, the enthalpy of formation and stability of these molecules have been discussed. [Copyright &y& Elsevier]

Abstract: Molecular properties of the OCS–C2H2 van der Waals complex are studied in detail in order to explore the possibility of formation of three isomers of the complex and to verify the experimental findings. Both dispersion-corrected and -uncorrected double hybrid density functional theories with correlation consistent triple zeta basis set are used to investigate the complex. The results obtained by the dispersion corrected density functional method, mPW2PLYP-D, agree very well with the experimental values. The Symmetry Adapted Perturbation Theory (SAPT) is applied to study the interaction. [Copyright &y& Elsevier]