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Bonding and Spectroscopic analysis of N2O-CS2 and N2O-OCS heterodimer complexes and its atmospheric consequences

Abstract

The different isomers of the valence isoelectronic pairs of the heterodimers N2O-SCS and N2O-OCS have been investigated using MP2, CCSD(T) methods with aug-cc-pVXZ (X=D, T) basis set with anharmonic frequency calculations. Interaction energies of both the heterodimers were estimated at CBS limit and CCSD(T)/aug-cc-pVTZ. One isomer was located for N2O-SCS heterodimer. In the case of N2O-OCS heterodimer, three planar slipped-parallel isomers have been characterized. There is no significant change in electron density at bond critical points (BCP) of various intra bonds but has the presence of inter bonds of weak electron density at BCP in the complexes as per the quantum theory of atoms in molecules (QTAIM) analysis. The interactions of the interorbital of the monomer in the heterodimers are discussed in terms of natural bond orbital (NBO) charge transfer. Symmetry adapted perturbation analysis were performed for all the isomers. In the case of stable complex of N2O-SCS, induction dominates over the dispersion energy. Among the N2O-OCS isomers, the dispersion effect is predominant for the most stable isomer and for the other two isomers the induction effect dominates. The atmospheric implications are also discussed.

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Publication details

The article was received on 13 Jun 2017, accepted on 07 Sep 2017 and first published on 07 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP03936K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Bonding and Spectroscopic analysis of N2O-CS2 and N2O-OCS heterodimer complexes and its atmospheric consequences

    S. Begum and R. Subramanian, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03936K

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