Towards understanding the decomposition/isomerism channels of stratospheric bromine species: ab initio and quantum topology study.

ABSTRACT: The present study aims at a fundamental understanding of bonding characteristics of the C-Br and O-Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) and Hartree-Fock/Møller-Plesset (HF/MP2) levels have been performed. Results have been assessed and evaluated against those obtained at the coupled cluster single-double (Triplet) (CCSD(T)) level of theory. The characteristics of the C-Br and O-Br bonds have been identified via analysis of the electrostatic potential, natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM). Analysis of the electrostatic potential (ESP) maps enabled the quantitative characterization of the Br

SUBMITTER: Aziz SG 

PROVIDER: S-EPMC4424987 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature